1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

C16H25BrN2O — CID 79055879

IUPAC1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCOc1ccc(CC(N)C(C)(C)N2CCCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-16(2,19-8-4-5-9-19)15(18)11-12-6-7-14(20-3)13(17)10-12/h6-7,10,15H,4-5,8-9,11,18H2,1-3H3
InChIKeyMMUNTRUTECYZQX-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (PubChem CID 79055879) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
PubChem CID79055879
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCOc1ccc(CC(N)C(C)(C)N2CCCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-16(2,19-8-4-5-9-19)15(18)11-12-6-7-14(20-3)13(17)10-12/h6-7,10,15H,4-5,8-9,11,18H2,1-3H3
InChIKeyMMUNTRUTECYZQX-UHFFFAOYSA-N
XLogP3.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79051899
1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79053067
3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 79051085
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
1-(3,5-dimethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056550
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(5-bromo-3-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802895
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-(2-fluoro-3-methoxyphenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104794094
2-(3-bromo-4-methoxyphenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanamine
CID 115817865
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (CID 79055879) is 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is COc1ccc(CC(N)C(C)(C)N2CCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is MMUNTRUTECYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-16(2,19-8-4-5-9-19)15(18)11-12-6-7-14(20-3)13(17)10-12/h6-7,10,15H,4-5,8-9,11,18H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 341.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 79055879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).