3-chloro-2-methyl-N-(4-methylpentyl)aniline

C13H20ClN — CID 83155980

IUPAC3-chloro-2-methyl-N-(4-methylpentyl)aniline
SMILESCc1c(Cl)cccc1NCCCC(C)C
InChIInChI=1S/C13H20ClN/c1-10(2)6-5-9-15-13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9H2,1-3H3
InChIKeyKCNLYNVATOVGKF-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.50
Rot. Bonds5

About 3-chloro-2-methyl-N-(4-methylpentyl)aniline

3-chloro-2-methyl-N-(4-methylpentyl)aniline (PubChem CID 83155980) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(4-methylpentyl)aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(4-methylpentyl)aniline
PubChem CID83155980
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name3-chloro-2-methyl-N-(4-methylpentyl)aniline
SMILESCc1c(Cl)cccc1NCCCC(C)C
InChIInChI=1S/C13H20ClN/c1-10(2)6-5-9-15-13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9H2,1-3H3
InChIKeyKCNLYNVATOVGKF-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-octylaniline
CID 43129192
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54807478
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
(2R)-1-(3-chloro-2-methylanilino)propan-2-ol
CID 39240251
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2,3-dimethyl-N-(3-methylbutyl)aniline
CID 29053614
2,4-dichloro-N-(4-methylpentyl)aniline
CID 83155981
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
3-chloro-N-(4-methylpentyl)pyridin-4-amine
CID 79839670

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(4-methylpentyl)aniline?
The IUPAC name of 3-chloro-2-methyl-N-(4-methylpentyl)aniline (CID 83155980) is 3-chloro-2-methyl-N-(4-methylpentyl)aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-(4-methylpentyl)aniline?
The canonical SMILES for 3-chloro-2-methyl-N-(4-methylpentyl)aniline is Cc1c(Cl)cccc1NCCCC(C)C.
What is the InChIKey of 3-chloro-2-methyl-N-(4-methylpentyl)aniline?
The InChIKey is KCNLYNVATOVGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-10(2)6-5-9-15-13-8-4-7-12(14)11(13)3/h4,7-8,10,15H,5-6,9H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-(4-methylpentyl)aniline?
3-chloro-2-methyl-N-(4-methylpentyl)aniline has a molecular weight of 225.76 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(4-methylpentyl)aniline is sourced from PubChem (CID 83155980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).