2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile

C16H21ClN2 — CID 81351968

IUPAC2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESC[C@H](NC1CCCCCC1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2/c1-12(13-7-9-15(17)10-8-13)19-16-6-4-2-3-5-14(16)11-18/h7-10,12,14,16,19H,2-6H2,1H3/t12-,14?,16?/m0/s1
InChIKeyCOQYYSPMQVKLLU-YGONEPDPSA-N
MW276.81 g/mol
LogP4.46
Rot. Bonds3

About 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile (PubChem CID 81351968) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
PubChem CID81351968
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
SMILESC[C@H](NC1CCCCCC1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2/c1-12(13-7-9-15(17)10-8-13)19-16-6-4-2-3-5-14(16)11-18/h7-10,12,14,16,19H,2-6H2,1H3/t12-,14?,16?/m0/s1
InChIKeyCOQYYSPMQVKLLU-YGONEPDPSA-N
XLogP4.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclopentane-1-carbonitrile
CID 81352755
2-[[(1R)-1-(4-methylphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81356243
2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81347113
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000
2-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 62742248
2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carbonitrile
CID 63868107
2-[1-(2,5-dichlorophenyl)ethylamino]cyclopentane-1-carbonitrile
CID 62962007
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cycloheptan-1-ol
CID 81352634
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 81352447
2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
CID 62742244
2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81386978
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81382206

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile (CID 81351968) is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile is C[C@H](NC1CCCCCC1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
The InChIKey is COQYYSPMQVKLLU-YGONEPDPSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-12(13-7-9-15(17)10-8-13)19-16-6-4-2-3-5-14(16)11-18/h7-10,12,14,16,19H,2-6H2,1H3/t12-,14?,16?/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile?
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile has a molecular weight of 276.81 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 81351968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).