1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine

C12H18BrNO — CID 43131096

IUPAC1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(C(N)CC(C)C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8,11H,6,14H2,1-3H3
InChIKeyLZFXLURDDNUVEZ-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.50
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine

1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine (PubChem CID 43131096) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
PubChem CID43131096
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(C(N)CC(C)C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8,11H,6,14H2,1-3H3
InChIKeyLZFXLURDDNUVEZ-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
(1S)-1-(3,4-dibromophenyl)-3-methylbutan-1-amine
CID 130641493
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
5-amino-5-(3-bromo-4-methoxyphenyl)-3-methylpentanamide
CID 62941286
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine (CID 43131096) is 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine is COc1ccc(C(N)CC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is LZFXLURDDNUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8,11H,6,14H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine?
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 43131096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).