4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine

C12H18BrNO — CID 81013376

IUPAC4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(Br)c(CC(C)CCN)c1
InChIInChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(15-2)3-4-12(10)13/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyLBLPVZMEBZFMTB-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.99
Rot. Bonds5

About 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine

4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine (PubChem CID 81013376) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
PubChem CID81013376
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
SMILESCOc1ccc(Br)c(CC(C)CCN)c1
InChIInChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(15-2)3-4-12(10)13/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyLBLPVZMEBZFMTB-UHFFFAOYSA-N
XLogP2.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
CID 113391274
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-(4-bromo-2,6-difluorophenyl)-2-(2-bromo-5-methoxyphenyl)ethanamine
CID 115862408
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574
3-(2-bromo-5-methoxyphenyl)-2-(4-chlorophenyl)propan-1-amine
CID 79441367
3-(2-bromo-5-methoxyphenyl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 65327170

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine (CID 81013376) is 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine is COc1ccc(Br)c(CC(C)CCN)c1.
What is the InChIKey of 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is LBLPVZMEBZFMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(5-6-14)7-10-8-11(15-2)3-4-12(10)13/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine?
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 81013376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).