3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine

C14H22ClN — CID 115485108

IUPAC3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H22ClN/c1-10-8-12(13(15)9-11(10)2)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3
InChIKeyLHWFTEKAYDQASR-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.84
Rot. Bonds4

About 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine

3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine (PubChem CID 115485108) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
PubChem CID115485108
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C14H22ClN/c1-10-8-12(13(15)9-11(10)2)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3
InChIKeyLHWFTEKAYDQASR-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
CID 115485114
3-(4-bromo-2,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
CID 79830227
3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 81022420
3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 81023609
3-(5-bromo-2-methoxy-4-methylphenyl)-N,3-dimethylbutan-1-amine
CID 79829708
3-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 79830214
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
1-(4-bromo-2-methylbutan-2-yl)-2-chloro-4-fluoro-5-methylbenzene
CID 81050769
3-(4-bromo-5-methylthiophen-2-yl)-N,3-dimethylbutan-1-amine
CID 102838797
3-(2,5-dimethoxyphenyl)-N,3-dimethylbutan-1-amine
CID 79831012
N-methyl-N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115196189
3-(4-chloro-1H-indol-3-yl)-N,3-dimethylbutan-1-amine
CID 155050608

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine (CID 115485108) is 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine is CNCCC(C)(C)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is LHWFTEKAYDQASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-10-8-12(13(15)9-11(10)2)14(3,4)6-7-16-5/h8-9,16H,6-7H2,1-5H3.
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine?
3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 115485108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).