4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile

C13H18N2 — CID 81374879

IUPAC4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
SMILESCc1ccccc1[C@H](C)NCCCC#N
InChIInChI=1S/C13H18N2/c1-11-7-3-4-8-13(11)12(2)15-10-6-5-9-14/h3-4,7-8,12,15H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyJJVHULGFEYBUHT-LBPRGKRZSA-N
MW202.30 g/mol
LogP2.95
Rot. Bonds5

About 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile

4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile (PubChem CID 81374879) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
PubChem CID81374879
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
SMILESCc1ccccc1[C@H](C)NCCCC#N
InChIInChI=1S/C13H18N2/c1-11-7-3-4-8-13(11)12(2)15-10-6-5-9-14/h3-4,7-8,12,15H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyJJVHULGFEYBUHT-LBPRGKRZSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.95
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

4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
5-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pentanenitrile
CID 81380757
6-[[(1S)-1-(2-methylphenyl)ethyl]amino]hexan-1-ol
CID 107703523
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
3-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 65092891
N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile (CID 81374879) is 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile is Cc1ccccc1[C@H](C)NCCCC#N.
What is the InChIKey of 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile?
The InChIKey is JJVHULGFEYBUHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-7-3-4-8-13(11)12(2)15-10-6-5-9-14/h3-4,7-8,12,15H,5-6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile?
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81374879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).