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

C14H19ClN2S — CID 114140415

IUPAC2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCc1ccc(Cl)s1
InChIInChI=1S/C14H19ClN2S/c15-14-7-6-12(18-14)8-9-17-13-5-3-1-2-4-11(13)10-16/h6-7,11,13,17H,1-5,8-9H2
InChIKeyHJKUQUFMPKUVMS-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.01
Rot. Bonds4

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

2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile (PubChem CID 114140415) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
PubChem CID114140415
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCc1ccc(Cl)s1
InChIInChI=1S/C14H19ClN2S/c15-14-7-6-12(18-14)8-9-17-13-5-3-1-2-4-11(13)10-16/h6-7,11,13,17H,1-5,8-9H2
InChIKeyHJKUQUFMPKUVMS-UHFFFAOYSA-N
XLogP4.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile (CID 114140415) is 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCCc1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
The InChIKey is HJKUQUFMPKUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c15-14-7-6-12(18-14)8-9-17-13-5-3-1-2-4-11(13)10-16/h6-7,11,13,17H,1-5,8-9H2.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile?
2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile has a molecular weight of 282.84 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)ethylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 114140415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).