2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile

C14H19ClN2S — CID 62742244

IUPAC2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
SMILESCC(NC1CCCCCC1C#N)c1ccc(Cl)s1
InChIInChI=1S/C14H19ClN2S/c1-10(13-7-8-14(15)18-13)17-12-6-4-2-3-5-11(12)9-16/h7-8,10-12,17H,2-6H2,1H3
InChIKeyNAIMXVHZAVCWOQ-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.52
Rot. Bonds3

About 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile

2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile (PubChem CID 62742244) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
PubChem CID62742244
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
SMILESCC(NC1CCCCCC1C#N)c1ccc(Cl)s1
InChIInChI=1S/C14H19ClN2S/c1-10(13-7-8-14(15)18-13)17-12-6-4-2-3-5-11(12)9-16/h7-8,10-12,17H,2-6H2,1H3
InChIKeyNAIMXVHZAVCWOQ-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-methylthiophen-2-yl)ethylamino]cyclopentane-1-carbonitrile
CID 62743330
2-[[(1R)-1-thiophen-2-ylethyl]amino]cycloheptane-1-carbonitrile
CID 81408481
2-(1-thiophen-2-ylethylamino)cycloheptane-1-carbonitrile
CID 62741305
N-[1-(5-chlorothiophen-2-yl)ethyl]cycloheptanamine
CID 43427139
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81351968
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]cyclobutanamine
CID 130718926
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
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,3-dimethylcyclopentan-1-amine
CID 64910199
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000
2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]cycloheptane-1-carbonitrile
CID 81386978

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile (CID 62742244) is 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile is CC(NC1CCCCCC1C#N)c1ccc(Cl)s1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The InChIKey is NAIMXVHZAVCWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-10(13-7-8-14(15)18-13)17-12-6-4-2-3-5-11(12)9-16/h7-8,10-12,17H,2-6H2,1H3.
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile has a molecular weight of 282.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62742244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).