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

C18H20N2O — CID 81354880

IUPAC3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESCOc1cccc([C@H](C)NC(CC#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-14(16-9-6-10-17(13-16)21-2)20-18(11-12-19)15-7-4-3-5-8-15/h3-10,13-14,18,20H,11H2,1-2H3/t14-,18?/m0/s1
InChIKeyIDPONMKJILHTAX-PIVQAISJSA-N
MW280.37 g/mol
LogP4.00
Rot. Bonds6

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

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile (PubChem CID 81354880) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
PubChem CID81354880
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESCOc1cccc([C@H](C)NC(CC#N)c2ccccc2)c1
InChIInChI=1S/C18H20N2O/c1-14(16-9-6-10-17(13-16)21-2)20-18(11-12-19)15-7-4-3-5-8-15/h3-10,13-14,18,20H,11H2,1-2H3/t14-,18?/m0/s1
InChIKeyIDPONMKJILHTAX-PIVQAISJSA-N
XLogP4.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
N-[1-(3-methoxyphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720331
(3R)-3-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755727
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 81376515
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile (CID 81354880) is 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile is COc1cccc([C@H](C)NC(CC#N)c2ccccc2)c1.
What is the InChIKey of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
The InChIKey is IDPONMKJILHTAX-PIVQAISJSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(16-9-6-10-17(13-16)21-2)20-18(11-12-19)15-7-4-3-5-8-15/h3-10,13-14,18,20H,11H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile?
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile has a molecular weight of 280.37 g/mol, XLogP of 4.00, 6 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]-3-phenylpropanenitrile is sourced from PubChem (CID 81354880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).