4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile

C13H18N2O — CID 81373125

IUPAC4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1cccc([C@@H](C)NCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-11(15-9-4-3-8-14)12-6-5-7-13(10-12)16-2/h5-7,10-11,15H,3-4,9H2,1-2H3/t11-/m1/s1
InChIKeyBLHBKCYNRLXZNS-LLVKDONJSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds6

About 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile

4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile (PubChem CID 81373125) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
PubChem CID81373125
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
SMILESCOc1cccc([C@@H](C)NCCCC#N)c1
InChIInChI=1S/C13H18N2O/c1-11(15-9-4-3-8-14)12-6-5-7-13(10-12)16-2/h5-7,10-11,15H,3-4,9H2,1-2H3/t11-/m1/s1
InChIKeyBLHBKCYNRLXZNS-LLVKDONJSA-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

N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
4-[1-(3-bromophenyl)ethylamino]butanenitrile
CID 61021299
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
3-ethoxy-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43196156
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
CID 143275367
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile (CID 81373125) is 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile is COc1cccc([C@@H](C)NCCCC#N)c1.
What is the InChIKey of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
The InChIKey is BLHBKCYNRLXZNS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(15-9-4-3-8-14)12-6-5-7-13(10-12)16-2/h5-7,10-11,15H,3-4,9H2,1-2H3/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile?
4-[[(1R)-1-(3-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-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81373125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).