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

C12H18ClN — CID 84782148

IUPAC3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
SMILESCc1cc(C(C)CCN)c(C)cc1Cl
InChIInChI=1S/C12H18ClN/c1-8(4-5-14)11-6-10(3)12(13)7-9(11)2/h6-8H,4-5,14H2,1-3H3
InChIKeyJOHLPRACWRTOJE-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.41
Rot. Bonds3

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

3-(4-chloro-2,5-dimethylphenyl)butan-1-amine (PubChem CID 84782148) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
PubChem CID84782148
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
SMILESCc1cc(C(C)CCN)c(C)cc1Cl
InChIInChI=1S/C12H18ClN/c1-8(4-5-14)11-6-10(3)12(13)7-9(11)2/h6-8H,4-5,14H2,1-3H3
InChIKeyJOHLPRACWRTOJE-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-(4-fluoro-2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 117320871
3-(3-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782147
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
CID 117339667
3-(5-chloro-2-fluoro-3-methylphenyl)butan-1-amine
CID 84784490
(1S)-1-(4-chloro-2,5-dimethylphenyl)propan-1-amine
CID 82758328
3-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 82492113
3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
CID 117398173
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine?
The IUPAC name of 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine (CID 84782148) is 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine.
What is the SMILES notation for 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine?
The canonical SMILES for 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine is Cc1cc(C(C)CCN)c(C)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine?
The InChIKey is JOHLPRACWRTOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-8(4-5-14)11-6-10(3)12(13)7-9(11)2/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine?
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethylphenyl)butan-1-amine is sourced from PubChem (CID 84782148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).