5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile

C15H17ClN2 — CID 63510110

IUPAC5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCC1=CCCCC1
InChIInChI=1S/C15H17ClN2/c16-14-6-7-15(13(10-14)11-17)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9H2
InChIKeyOBACCVOMQDGZIF-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.51
Rot. Bonds4

About 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile

5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile (PubChem CID 63510110) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
PubChem CID63510110
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCC1=CCCCC1
InChIInChI=1S/C15H17ClN2/c16-14-6-7-15(13(10-14)11-17)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9H2
InChIKeyOBACCVOMQDGZIF-UHFFFAOYSA-N
XLogP4.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
5-bromo-2-[2-(cyclopenten-1-yl)ethylamino]benzonitrile
CID 106173601
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
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7-chloro-N-[2-(cyclohexen-1-yl)ethyl]quinolin-4-amine
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5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
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5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
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5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
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1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
2-[2-(cyclohexen-1-yl)ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510279
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
CID 102815512

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile (CID 63510110) is 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCCC1=CCCCC1.
What is the InChIKey of 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
The InChIKey is OBACCVOMQDGZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c16-14-6-7-15(13(10-14)11-17)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9H2.
What are the key properties of 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile?
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile has a molecular weight of 260.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 63510110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).