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

C13H18N2O — CID 81387219

IUPAC4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1ccccc1[C@H](C)NCCCC#N
InChIInChI=1S/C13H18N2O/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-4,7-8,11,15H,5-6,10H2,1-2H3/t11-/m0/s1
InChIKeyFLTRXFAPZCHTOM-NSHDSACASA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds6

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

4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile (PubChem CID 81387219) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
PubChem CID81387219
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1ccccc1[C@H](C)NCCCC#N
InChIInChI=1S/C13H18N2O/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-4,7-8,11,15H,5-6,10H2,1-2H3/t11-/m0/s1
InChIKeyFLTRXFAPZCHTOM-NSHDSACASA-N
XLogP2.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]butanenitrile
CID 75443103
4,4,4-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 115513840
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 113326391
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
5-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pentanenitrile
CID 81380757
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
1-N-[(1S)-1-(2-methoxyphenyl)ethyl]hexane-1,4-diamine
CID 91409650
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile (CID 81387219) is 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile is COc1ccccc1[C@H](C)NCCCC#N.
What is the InChIKey of 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile?
The InChIKey is FLTRXFAPZCHTOM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(15-10-6-5-9-14)12-7-3-4-8-13(12)16-2/h3-4,7-8,11,15H,5-6,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile?
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81387219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).