2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile

C17H24N2 — CID 81356243

IUPAC2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESCc1ccc([C@@H](C)NC2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2/c1-13-8-10-15(11-9-13)14(2)19-17-7-5-3-4-6-16(17)12-18/h8-11,14,16-17,19H,3-7H2,1-2H3/t14-,16?,17?/m1/s1
InChIKeyFPMYOXSYGGBTSS-ODIFPOPNSA-N
MW256.39 g/mol
LogP4.12
Rot. Bonds3

About 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile

2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile (PubChem CID 81356243) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile
PubChem CID81356243
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESCc1ccc([C@@H](C)NC2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2/c1-13-8-10-15(11-9-13)14(2)19-17-7-5-3-4-6-16(17)12-18/h8-11,14,16-17,19H,3-7H2,1-2H3/t14-,16?,17?/m1/s1
InChIKeyFPMYOXSYGGBTSS-ODIFPOPNSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000
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
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81352755
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81382206
2-[1-[4-(cyanomethoxy)phenyl]ethylamino]cyclopentane-1-carbonitrile
CID 62960931
2-(1-thiophen-2-ylethylamino)cycloheptane-1-carbonitrile
CID 62741305
2-[[(1R)-1-thiophen-2-ylethyl]amino]cycloheptane-1-carbonitrile
CID 81408481
2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81386978
2-(1-thiophen-3-ylethylamino)cyclopentane-1-carbonitrile
CID 62841523

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile (CID 81356243) is 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile is Cc1ccc([C@@H](C)NC2CCCCCC2C#N)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The InChIKey is FPMYOXSYGGBTSS-ODIFPOPNSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-8-10-15(11-9-13)14(2)19-17-7-5-3-4-6-16(17)12-18/h8-11,14,16-17,19H,3-7H2,1-2H3/t14-,16?,17?/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile?
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 81356243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).