1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine

C12H18ClNO — CID 43480902

IUPAC1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h6-8,11,14H,4-5H2,1-3H3
InChIKeyMBYQGBCCUDBWTO-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine

1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine (PubChem CID 43480902) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
PubChem CID43480902
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h6-8,11,14H,4-5H2,1-3H3
InChIKeyMBYQGBCCUDBWTO-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
1-(4-chloro-3-methoxyphenyl)-N-methylpentan-1-amine
CID 79697774
1-(3-chloro-4-methoxyphenyl)-N-ethylpentan-1-amine
CID 43488519
1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
CID 65021451
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
1-(3-chloro-4-methoxyphenyl)-2-methylpentan-1-ol
CID 61100359
1-(3-chloro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556153
1-(3-chloro-4-methoxyphenyl)pentan-1-amine
CID 43130948
1-(4-methoxy-3-methylphenyl)-N-methylhexan-1-amine
CID 43487418
2-chloro-4-(1-chlorohexyl)-1-methoxybenzene
CID 63431280
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947925
5-(3-chloro-4-ethoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956177

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine (CID 43480902) is 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine is CCCC(NC)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine?
The InChIKey is MBYQGBCCUDBWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-4-5-11(14-2)9-6-7-12(15-3)10(13)8-9/h6-8,11,14H,4-5H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine?
1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 43480902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).