5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile

C16H22ClN3 — CID 115306630

IUPAC5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCNC1CCCCCC1
InChIInChI=1S/C16H22ClN3/c17-14-7-8-16(13(11-14)12-18)20-10-9-19-15-5-3-1-2-4-6-15/h7-8,11,15,19-20H,1-6,9-10H2
InChIKeyVQMLIIZUNUBLEY-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.94
Rot. Bonds5

About 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile

5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile (PubChem CID 115306630) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
PubChem CID115306630
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCNC1CCCCCC1
InChIInChI=1S/C16H22ClN3/c17-14-7-8-16(13(11-14)12-18)20-10-9-19-15-5-3-1-2-4-6-15/h7-8,11,15,19-20H,1-6,9-10H2
InChIKeyVQMLIIZUNUBLEY-UHFFFAOYSA-N
XLogP3.94
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
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5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
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2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110
5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
2-(4-chloro-2-cyanoanilino)-2-cyclohexylacetic acid
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4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile (CID 115306630) is 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCCNC1CCCCCC1.
What is the InChIKey of 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile?
The InChIKey is VQMLIIZUNUBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c17-14-7-8-16(13(11-14)12-18)20-10-9-19-15-5-3-1-2-4-6-15/h7-8,11,15,19-20H,1-6,9-10H2.
What are the key properties of 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile?
5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile is sourced from PubChem (CID 115306630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).