3-[4-(aminomethyl)anilino]propanenitrile

C10H13N3 — CID 57214812

IUPAC3-[4-(aminomethyl)anilino]propanenitrile
SMILESN#CCCNc1ccc(CN)cc1
InChIInChI=1S/C10H13N3/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,1,7-8,12H2
InChIKeyPWTPBXRFFULFPU-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.47
Rot. Bonds4

About 3-[4-(aminomethyl)anilino]propanenitrile

3-[4-(aminomethyl)anilino]propanenitrile (PubChem CID 57214812) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-[4-(aminomethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(aminomethyl)anilino]propanenitrile
PubChem CID57214812
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name3-[4-(aminomethyl)anilino]propanenitrile
SMILESN#CCCNc1ccc(CN)cc1
InChIInChI=1S/C10H13N3/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,1,7-8,12H2
InChIKeyPWTPBXRFFULFPU-UHFFFAOYSA-N
XLogP1.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminoanilino)propanenitrile
CID 54494405
4-(aminomethyl)-N-(3-fluoro-3-methylbutyl)aniline
CID 84677883
N-[4-(aminomethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 22693559
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
4-(2-cyanoethylamino)benzenesulfonic acid
CID 82041013
4-(4-propylanilino)butanenitrile
CID 43216271
N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
N-[2-[4-(aminomethyl)phenyl]ethyl]aniline
CID 105484105
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
4-(aminomethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 22693568
3-[3-(difluoromethyl)anilino]propanenitrile
CID 130770781

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-(aminomethyl)anilino]propanenitrile (CID 57214812) is 3-[4-(aminomethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-(aminomethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-(aminomethyl)anilino]propanenitrile is N#CCCNc1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)anilino]propanenitrile?
The InChIKey is PWTPBXRFFULFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,13H,1,7-8,12H2.
What are the key properties of 3-[4-(aminomethyl)anilino]propanenitrile?
3-[4-(aminomethyl)anilino]propanenitrile has a molecular weight of 175.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)anilino]propanenitrile is sourced from PubChem (CID 57214812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).