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142335-64-6 molecular structure
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4-[(pyrrolidin-1-yl)methyl]aniline

ChemBase ID: 13385
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
N1(Cc2ccc(N)cc2)CCCC1
Canonical SMILES:
Nc1ccc(cc1)CN1CCCC1
InChI:
InChI=1S/C11H16N2/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
InChIKey:
SFEAIUCOZWDYMJ-UHFFFAOYSA-N

Cite this record

CBID:13385 http://www.chembase.cn/molecule-13385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(pyrrolidin-1-yl)methyl]aniline
4-(pyrrolidin-1-ylmethyl)aniline
IUPAC Traditional name
4-(pyrrolidin-1-ylmethyl)aniline
Synonyms
4-(pyrrolidin-1-ylmethyl)aniline
4-Pyrrolidin-1-ylmethyl-phenylamine
CAS Number
142335-64-6
MDL Number
MFCD03724739
PubChem SID
160976692
PubChem CID
776852

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9063457  LogD (pH = 7.4) -0.644477 
Log P 1.4915141  Molar Refractivity 56.8421 cm3
Polarizability 21.502024 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43 - 45°C expand Show data source
Hydrophobicity(logP)
1.383 expand Show data source
Storage Warning
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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