4-chloro-2-(3-cyclopropylpropylamino)benzonitrile

C13H15ClN2 — CID 115637534

IUPAC4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCC1CC1
InChIInChI=1S/C13H15ClN2/c14-12-6-5-11(9-15)13(8-12)16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7H2
InChIKeyCOSNPXYRQKBNCZ-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.81
Rot. Bonds5

About 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile

4-chloro-2-(3-cyclopropylpropylamino)benzonitrile (PubChem CID 115637534) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
PubChem CID115637534
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCCCC1CC1
InChIInChI=1S/C13H15ClN2/c14-12-6-5-11(9-15)13(8-12)16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7H2
InChIKeyCOSNPXYRQKBNCZ-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
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4-chloro-2-(2-piperidin-3-ylethylamino)benzonitrile
CID 55247842
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 63869174
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-cyclopentylpropylamino)naphthalene-1-carbonitrile
CID 106011557
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile (CID 115637534) is 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCCCC1CC1.
What is the InChIKey of 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile?
The InChIKey is COSNPXYRQKBNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-12-6-5-11(9-15)13(8-12)16-7-1-2-10-3-4-10/h5-6,8,10,16H,1-4,7H2.
What are the key properties of 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile?
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-cyclopropylpropylamino)benzonitrile is sourced from PubChem (CID 115637534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).