1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine

C12H17BrClNO — CID 105044258

IUPAC1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
SMILESCOCCC(C)C(N)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(6-7-16-2)12(15)9-4-3-5-10(13)11(9)14/h3-5,8,12H,6-7,15H2,1-2H3
InChIKeyAALFSHIXBYQFLX-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.77
Rot. Bonds5

About 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine

1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine (PubChem CID 105044258) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
PubChem CID105044258
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine
SMILESCOCCC(C)C(N)c1cccc(Br)c1Cl
InChIInChI=1S/C12H17BrClNO/c1-8(6-7-16-2)12(15)9-4-3-5-10(13)11(9)14/h3-5,8,12H,6-7,15H2,1-2H3
InChIKeyAALFSHIXBYQFLX-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 131128367
1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044354
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621
1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055045
1-(4-bromo-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044722
1-(3-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 115782025
1-(3-bromo-2-chlorophenyl)-2-methoxy-N-methylethanamine
CID 105008942
1-(4-bromo-2-methoxyphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044773
(1R)-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 130797873
1-(3-bromo-2-chlorophenyl)-2-ethoxyethanamine
CID 105007829
1-(5-bromofuran-2-yl)-4-methoxy-2-methylbutan-1-amine
CID 105044594
1-(2,5-dimethoxyphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044751

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine (CID 105044258) is 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine is COCCC(C)C(N)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine?
The InChIKey is AALFSHIXBYQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-8(6-7-16-2)12(15)9-4-3-5-10(13)11(9)14/h3-5,8,12H,6-7,15H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine?
1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-4-methoxy-2-methylbutan-1-amine is sourced from PubChem (CID 105044258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).