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

C13H20ClNO2 — CID 117398173

IUPAC3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
SMILESCOc1c(Cl)cc(C(C)CCN)c(OC)c1C
InChIInChI=1S/C13H20ClNO2/c1-8(5-6-15)10-7-11(14)13(17-4)9(2)12(10)16-3/h7-8H,5-6,15H2,1-4H3
InChIKeyJWGCSDYFZOOHJX-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.12
Rot. Bonds5

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

3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine (PubChem CID 117398173) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
PubChem CID117398173
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
SMILESCOc1c(Cl)cc(C(C)CCN)c(OC)c1C
InChIInChI=1S/C13H20ClNO2/c1-8(5-6-15)10-7-11(14)13(17-4)9(2)12(10)16-3/h7-8H,5-6,15H2,1-4H3
InChIKeyJWGCSDYFZOOHJX-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117432464
4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde
CID 117432338
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
CID 117328027
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
3-(3-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782147
3-(3-chloro-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117387789
3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328028
2-amino-2-(5-chloro-2,4-dimethoxy-3-methylphenyl)acetic acid
CID 117403289
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782148
2-(5-chloro-2,3-dimethoxy-4-methylphenyl)propan-1-ol
CID 117363900

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine?
The IUPAC name of 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine (CID 117398173) is 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine is COc1c(Cl)cc(C(C)CCN)c(OC)c1C.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine?
The InChIKey is JWGCSDYFZOOHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-8(5-6-15)10-7-11(14)13(17-4)9(2)12(10)16-3/h7-8H,5-6,15H2,1-4H3.
What are the key properties of 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine?
3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine is sourced from PubChem (CID 117398173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).