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147702-26-9 molecular structure
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1-(4-methylphenyl)butan-2-amine

ChemBase ID: 125450
Molecular Formular: C11H17N
Molecular Mass: 163.25938
Monoisotopic Mass: 163.13609955
SMILES and InChIs

SMILES:
c1cc(C)ccc1CC(N)CC
Canonical SMILES:
CCC(Cc1ccc(cc1)C)N
InChI:
InChI=1S/C11H17N/c1-3-11(12)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,12H2,1-2H3
InChIKey:
STYLTFHVTUCTSI-UHFFFAOYSA-N

Cite this record

CBID:125450 http://www.chembase.cn/molecule-125450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)butan-2-amine
IUPAC Traditional name
4-methylphenylisobutylamine
Synonyms
4-Methylphenylisobutylamine
1-(4-methylphenyl)butan-2-amine
CAS Number
147702-26-9
MDL Number
MFCD09998935
PubChem SID
162219800
PubChem CID
43566024
Chemspider ID
13914039
Wikipedia Title
4-Methylphenylisobutylamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-93128 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18029696  LogD (pH = 7.4) 0.33058622 
Log P 2.8401942  Molar Refractivity 53.2704 cm3
Polarizability 20.975855 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.77 expand Show data source
Admin Routes
Oral expand Show data source
Legal Status
Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries) expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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