3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine

C12H18ClNO — CID 117328028

IUPAC3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-8(4-5-14)10-6-11(13)9(2)12(7-10)15-3/h6-8H,4-5,14H2,1-3H3
InChIKeyFUPMRURXQGFJER-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.11
Rot. Bonds4

About 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine

3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine (PubChem CID 117328028) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
PubChem CID117328028
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(Cl)c1C
InChIInChI=1S/C12H18ClNO/c1-8(4-5-14)10-6-11(13)9(2)12(7-10)15-3/h6-8H,4-5,14H2,1-3H3
InChIKeyFUPMRURXQGFJER-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-aminobutan-2-yl)-2-methoxy-6-methylphenol
CID 117299254
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
methyl 2-(3-chloro-5-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117363693
3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
CID 117398173
3-(7-methoxy-1-benzofuran-5-yl)butan-1-amine
CID 117312696
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
CID 82542986
3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The IUPAC name of 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine (CID 117328028) is 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine is COc1cc(C(C)CCN)cc(Cl)c1C.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
The InChIKey is FUPMRURXQGFJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(4-5-14)10-6-11(13)9(2)12(7-10)15-3/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine?
3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine is sourced from PubChem (CID 117328028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).