3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile

C13H18N2O — CID 81373348

IUPAC3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1cccc([C@H](C)NC(C)CC#N)c1
InChIInChI=1S/C13H18N2O/c1-10(7-8-14)15-11(2)12-5-4-6-13(9-12)16-3/h4-6,9-11,15H,7H2,1-3H3/t10?,11-/m0/s1
InChIKeyACVGSGJDABBGJE-DTIOYNMSSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds5

About 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile (PubChem CID 81373348) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
PubChem CID81373348
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1cccc([C@H](C)NC(C)CC#N)c1
InChIInChI=1S/C13H18N2O/c1-10(7-8-14)15-11(2)12-5-4-6-13(9-12)16-3/h4-6,9-11,15H,7H2,1-3H3/t10?,11-/m0/s1
InChIKeyACVGSGJDABBGJE-DTIOYNMSSA-N
XLogP2.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
CID 61174710
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
1-cyclopropyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 104866423
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile (CID 81373348) is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile is COc1cccc([C@H](C)NC(C)CC#N)c1.
What is the InChIKey of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The InChIKey is ACVGSGJDABBGJE-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(7-8-14)15-11(2)12-5-4-6-13(9-12)16-3/h4-6,9-11,15H,7H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81373348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).