3-chloro-1-N-hexylbenzene-1,2-diamine

C12H19ClN2 — CID 104834589

IUPAC3-chloro-1-N-hexylbenzene-1,2-diamine
SMILESCCCCCCNc1cccc(Cl)c1N
InChIInChI=1S/C12H19ClN2/c1-2-3-4-5-9-15-11-8-6-7-10(13)12(11)14/h6-8,15H,2-5,9,14H2,1H3
InChIKeyIQNOOBWOCPKKOS-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.91
Rot. Bonds6

About 3-chloro-1-N-hexylbenzene-1,2-diamine

3-chloro-1-N-hexylbenzene-1,2-diamine (PubChem CID 104834589) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-chloro-1-N-hexylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-hexylbenzene-1,2-diamine
PubChem CID104834589
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-chloro-1-N-hexylbenzene-1,2-diamine
SMILESCCCCCCNc1cccc(Cl)c1N
InChIInChI=1S/C12H19ClN2/c1-2-3-4-5-9-15-11-8-6-7-10(13)12(11)14/h6-8,15H,2-5,9,14H2,1H3
InChIKeyIQNOOBWOCPKKOS-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311
3-chloro-2-methyl-N-octylaniline
CID 43129192
3-chloro-2-fluoro-N-octylaniline
CID 43129398
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
5-(2-amino-3-chloroanilino)pentanamide
CID 106234126
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
CID 150244953
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-hexylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-hexylbenzene-1,2-diamine (CID 104834589) is 3-chloro-1-N-hexylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-hexylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-hexylbenzene-1,2-diamine is CCCCCCNc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-hexylbenzene-1,2-diamine?
The InChIKey is IQNOOBWOCPKKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-2-3-4-5-9-15-11-8-6-7-10(13)12(11)14/h6-8,15H,2-5,9,14H2,1H3.
What are the key properties of 3-chloro-1-N-hexylbenzene-1,2-diamine?
3-chloro-1-N-hexylbenzene-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-hexylbenzene-1,2-diamine is sourced from PubChem (CID 104834589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).