3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile

C15H21ClN2 — CID 102664229

IUPAC3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
SMILESCCCCCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H21ClN2/c1-3-4-5-6-12(2)18-11-14-8-7-13(10-17)9-15(14)16/h7-9,12,18H,3-6,11H2,1-2H3
InChIKeyQCYBZJRPOBBABZ-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.27
Rot. Bonds7

About 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile

3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile (PubChem CID 102664229) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
PubChem CID102664229
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
SMILESCCCCCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H21ClN2/c1-3-4-5-6-12(2)18-11-14-8-7-13(10-17)9-15(14)16/h7-9,12,18H,3-6,11H2,1-2H3
InChIKeyQCYBZJRPOBBABZ-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 62895575
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile (CID 102664229) is 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile is CCCCCC(C)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile?
The InChIKey is QCYBZJRPOBBABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-3-4-5-6-12(2)18-11-14-8-7-13(10-17)9-15(14)16/h7-9,12,18H,3-6,11H2,1-2H3.
What are the key properties of 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102664229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).