Home > Compound List > Compound details
6440-97-7 molecular structure
click picture or here to close

1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene

ChemBase ID: 30654
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
O(c1ccc(cc1)C)C(CN)C
Canonical SMILES:
NCC(Oc1ccc(cc1)C)C
InChI:
InChI=1S/C10H15NO/c1-8-3-5-10(6-4-8)12-9(2)7-11/h3-6,9H,7,11H2,1-2H3
InChIKey:
UFSYYRNCFQQPQC-UHFFFAOYSA-N

Cite this record

CBID:30654 http://www.chembase.cn/molecule-30654.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene
2-(4-methylphenoxy)propan-1-amine
IUPAC Traditional name
1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene
2-(4-methylphenoxy)propan-1-amine
Synonyms
1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene
2-p-Tolyloxy-propylamine
4-[(1-Aminopropan-2-yl)oxy]toluene
2-(4-Methylphenoxy)propylamine
2-O-TOLYLOXY-PROPYLAMINE
CAS Number
6440-97-7
MDL Number
MFCD03840190
PubChem SID
160993961
PubChem CID
3816178

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0195647  LogD (pH = 7.4) 0.051183227 
Log P 1.9485872  Molar Refractivity 49.931 cm3
Polarizability 19.837029 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.07 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle