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

C13H18N2 — CID 81356979

IUPAC2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile
SMILESCCC(C#N)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H18N2/c1-4-13(9-14)15-11(3)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4H2,1-3H3/t11-,13?/m1/s1
InChIKeySEGUUGYMSXVNBC-JTDNENJMSA-N
MW202.30 g/mol
LogP2.95
Rot. Bonds4

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

2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile (PubChem CID 81356979) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile
PubChem CID81356979
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile
SMILESCCC(C#N)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H18N2/c1-4-13(9-14)15-11(3)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4H2,1-3H3/t11-,13?/m1/s1
InChIKeySEGUUGYMSXVNBC-JTDNENJMSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
4-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81349500
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 60946165
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383503
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanenitrile
CID 81383830
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
1-(4-methylphenyl)-N-[(1S)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405927
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
2-N-[1-(4-methylphenyl)ethyl]propane-1,2-diamine
CID 103389165
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile (CID 81356979) is 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile is CCC(C#N)N[C@H](C)c1ccc(C)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile?
The InChIKey is SEGUUGYMSXVNBC-JTDNENJMSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-13(9-14)15-11(3)12-7-5-10(2)6-8-12/h5-8,11,13,15H,4H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile?
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81356979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).