3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine

C13H21ClN2 — CID 104834574

IUPAC3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
SMILESCC(C)CCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C13H21ClN2/c1-9(2)7-8-10(3)16-12-6-4-5-11(14)13(12)15/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyLNRLYDZXYHAJML-UHFFFAOYSA-N
MW240.78 g/mol
LogP4.16
Rot. Bonds5

About 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine

3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine (PubChem CID 104834574) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
PubChem CID104834574
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
SMILESCC(C)CCC(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C13H21ClN2/c1-9(2)7-8-10(3)16-12-6-4-5-11(14)13(12)15/h4-6,9-10,16H,7-8,15H2,1-3H3
InChIKeyLNRLYDZXYHAJML-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
3-chloro-1-N-[4-(dimethylamino)butan-2-yl]benzene-1,2-diamine
CID 104834299
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
3-chloro-1-N-(1-cyclohexylethyl)benzene-1,2-diamine
CID 113458617
2-methyl-N-(5-methylhexan-2-yl)aniline
CID 43095435
methyl 2-(2-amino-3-chloroanilino)propanoate
CID 104834283
6-N-(5-methylhexan-2-yl)quinoline-5,6-diamine
CID 63928132
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 104834817
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine (CID 104834574) is 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine is CC(C)CCC(C)Nc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine?
The InChIKey is LNRLYDZXYHAJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-9(2)7-8-10(3)16-12-6-4-5-11(14)13(12)15/h4-6,9-10,16H,7-8,15H2,1-3H3.
What are the key properties of 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine?
3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 104834574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).