3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile

C12H16N2 — CID 81360357

IUPAC3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
SMILESCc1cccc([C@@H](C)NCCC#N)c1
InChIInChI=1S/C12H16N2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13/h3,5-6,9,11,14H,4,8H2,1-2H3/t11-/m1/s1
InChIKeyZHGGGJBJKVGMOV-LLVKDONJSA-N
MW188.27 g/mol
LogP2.56
Rot. Bonds4

About 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile

3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile (PubChem CID 81360357) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
PubChem CID81360357
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
SMILESCc1cccc([C@@H](C)NCCC#N)c1
InChIInChI=1S/C12H16N2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13/h3,5-6,9,11,14H,4,8H2,1-2H3/t11-/m1/s1
InChIKeyZHGGGJBJKVGMOV-LLVKDONJSA-N
XLogP2.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
(1R)-1-(3-methylphenyl)-N-(2-phenylethyl)ethanamine
CID 81364217
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
CID 81361218
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360285
N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 103993772
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile?
The IUPAC name of 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile (CID 81360357) is 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile is Cc1cccc([C@@H](C)NCCC#N)c1.
What is the InChIKey of 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile?
The InChIKey is ZHGGGJBJKVGMOV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2/c1-10-5-3-6-12(9-10)11(2)14-8-4-7-13/h3,5-6,9,11,14H,4,8H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile?
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile is sourced from PubChem (CID 81360357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).