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

C12H18ClN — CID 84782147

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

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

3-(3-chloro-2,5-dimethylphenyl)butan-1-amine (PubChem CID 84782147) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2,5-dimethylphenyl)butan-1-amine
PubChem CID84782147
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-(3-chloro-2,5-dimethylphenyl)butan-1-amine
SMILESCc1cc(Cl)c(C)c(C(C)CCN)c1
InChIInChI=1S/C12H18ClN/c1-8-6-11(9(2)4-5-14)10(3)12(13)7-8/h6-7,9H,4-5,14H2,1-3H3
InChIKeySGZUPVIGWGQHKC-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-(3-chloro-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117387789
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782148
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
CID 117398173
3-(3,5-difluoro-2-methylphenyl)butan-1-amine
CID 117288664
3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328028
3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine
CID 117304369
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
3-(5-chloro-2-fluoro-3-methylphenyl)butan-1-amine
CID 84784490
2-chloro-6-hexan-2-yl-4-methylphenol
CID 71385576

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine?
The IUPAC name of 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine (CID 84782147) is 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine?
The canonical SMILES for 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine is Cc1cc(Cl)c(C)c(C(C)CCN)c1.
What is the InChIKey of 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine?
The InChIKey is SGZUPVIGWGQHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-8-6-11(9(2)4-5-14)10(3)12(13)7-8/h6-7,9H,4-5,14H2,1-3H3.
What are the key properties of 3-(3-chloro-2,5-dimethylphenyl)butan-1-amine?
3-(3-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-(3-chloro-2,5-dimethylphenyl)butan-1-amine is sourced from PubChem (CID 84782147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).