2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile

C17H24N2O — CID 81386978

IUPAC2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESCOc1ccccc1[C@@H](C)NC1CCCCCC1C#N
InChIInChI=1S/C17H24N2O/c1-13(15-9-6-7-11-17(15)20-2)19-16-10-5-3-4-8-14(16)12-18/h6-7,9,11,13-14,16,19H,3-5,8,10H2,1-2H3/t13-,14?,16?/m1/s1
InChIKeyMKKPHGYYCPPYJD-VQCLRJIVSA-N
MW272.39 g/mol
LogP3.82
Rot. Bonds4

About 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile

2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile (PubChem CID 81386978) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
PubChem CID81386978
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESCOc1ccccc1[C@@H](C)NC1CCCCCC1C#N
InChIInChI=1S/C17H24N2O/c1-13(15-9-6-7-11-17(15)20-2)19-16-10-5-3-4-8-14(16)12-18/h6-7,9,11,13-14,16,19H,3-5,8,10H2,1-2H3/t13-,14?,16?/m1/s1
InChIKeyMKKPHGYYCPPYJD-VQCLRJIVSA-N
XLogP3.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 81397569
2-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81396821
2-tert-butyl-N-[1-(2-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 43079642
2-tert-butyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81389693
2-[1-(2-fluorophenyl)ethylamino]cyclopentane-1-carbonitrile
CID 55154369
N-[1-(2-methoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 63278312
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
2-[[(1R)-1-thiophen-2-ylethyl]amino]cycloheptane-1-carbonitrile
CID 81408481
2-(1-thiophen-2-ylethylamino)cycloheptane-1-carbonitrile
CID 62741305
2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81347113
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81351968
2-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 62742248

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile (CID 81386978) is 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile is COc1ccccc1[C@@H](C)NC1CCCCCC1C#N.
What is the InChIKey of 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The InChIKey is MKKPHGYYCPPYJD-VQCLRJIVSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(15-9-6-7-11-17(15)20-2)19-16-10-5-3-4-8-14(16)12-18/h6-7,9,11,13-14,16,19H,3-5,8,10H2,1-2H3/t13-,14?,16?/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 81386978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).