2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile

C13H18ClN3 — CID 80703850

IUPAC2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
SMILESCCCCC(CN)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H18ClN3/c1-2-3-4-12(9-16)17-13-7-11(14)6-5-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3
InChIKeyQFSLMPGVEGALEG-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.14
Rot. Bonds6

About 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile

2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile (PubChem CID 80703850) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
PubChem CID80703850
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
SMILESCCCCC(CN)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H18ClN3/c1-2-3-4-12(9-16)17-13-7-11(14)6-5-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3
InChIKeyQFSLMPGVEGALEG-UHFFFAOYSA-N
XLogP3.14
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile 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

4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
4-chloro-2-(pentan-2-ylamino)benzonitrile
CID 43681604
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-(1-aminohexan-2-ylamino)-3,5-difluorobenzonitrile
CID 81294220
4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
CID 63082601
N-(5-chloro-2-cyanophenyl)hexanamide
CID 60628682
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-bromo-5-chloro-N-undecan-6-ylaniline
CID 81264421
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile?
The IUPAC name of 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile (CID 80703850) is 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile is CCCCC(CN)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile?
The InChIKey is QFSLMPGVEGALEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-2-3-4-12(9-16)17-13-7-11(14)6-5-10(13)8-15/h5-7,12,17H,2-4,9,16H2,1H3.
What are the key properties of 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile?
2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile has a molecular weight of 251.76 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile is sourced from PubChem (CID 80703850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).