2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine

C12H18ClN — CID 83703370

IUPAC2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cc(Cl)cc(C(CN)C(C)C)c1
InChIInChI=1S/C12H18ClN/c1-8(2)12(7-14)10-4-9(3)5-11(13)6-10/h4-6,8,12H,7,14H2,1-3H3
InChIKeyHHXQMVUSXZVRCW-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.35
Rot. Bonds3

About 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine

2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine (PubChem CID 83703370) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine
PubChem CID83703370
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine
SMILESCc1cc(Cl)cc(C(CN)C(C)C)c1
InChIInChI=1S/C12H18ClN/c1-8(2)12(7-14)10-4-9(3)5-11(13)6-10/h4-6,8,12H,7,14H2,1-3H3
InChIKeyHHXQMVUSXZVRCW-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine (CID 83703370) is 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine is Cc1cc(Cl)cc(C(CN)C(C)C)c1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine?
The InChIKey is HHXQMVUSXZVRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-8(2)12(7-14)10-4-9(3)5-11(13)6-10/h4-6,8,12H,7,14H2,1-3H3.
What are the key properties of 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine?
2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 83703370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).