1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine

C13H20ClN — CID 106864879

IUPAC1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine
SMILESCc1ccc(CCC(N)C(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClN/c1-9(2)13(15)7-6-11-5-4-10(3)8-12(11)14/h4-5,8-9,13H,6-7,15H2,1-3H3
InChIKeyMLEHLFXHMZHOLS-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.56
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine

1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine (PubChem CID 106864879) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine
PubChem CID106864879
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine
SMILESCc1ccc(CCC(N)C(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClN/c1-9(2)13(15)7-6-11-5-4-10(3)8-12(11)14/h4-5,8-9,13H,6-7,15H2,1-3H3
InChIKeyMLEHLFXHMZHOLS-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-3-amine
CID 106864909
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
6-(2,4-dimethylphenyl)-2-methylhexan-3-amine
CID 83927989
6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
(2S)-4-(4-bromo-2-chlorophenyl)butan-2-amine
CID 131126672
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
1-(2-chloro-4-methylphenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 106864903
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
2-[(2-chloro-4-methylphenyl)methylsulfonyl]propan-1-amine
CID 106871026

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine (CID 106864879) is 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine is Cc1ccc(CCC(N)C(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine?
The InChIKey is MLEHLFXHMZHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-9(2)13(15)7-6-11-5-4-10(3)8-12(11)14/h4-5,8-9,13H,6-7,15H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine?
1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine has a molecular weight of 225.76 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4-methylpentan-3-amine is sourced from PubChem (CID 106864879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).