1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine

C17H27BrN2O — CID 61207365

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCC2CCN(C(C)C)C2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-12(2)20-8-7-14(11-20)10-19-13(3)15-5-6-17(21-4)16(18)9-15/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3
InChIKeyYFYYWCCXVJHIJE-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.84
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine (PubChem CID 61207365) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
PubChem CID61207365
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCC2CCN(C(C)C)C2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-12(2)20-8-7-14(11-20)10-19-13(3)15-5-6-17(21-4)16(18)9-15/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3
InChIKeyYFYYWCCXVJHIJE-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 60857351
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
1-(3,4-difluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207729
1-(3,4-dichlorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207358
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3-bromo-4-methoxyphenyl)-N-[(4-ethylmorpholin-2-yl)methyl]ethanamine
CID 115899774
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 60855240
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 60866567
1-(4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 61208115
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 60857448
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927743

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine (CID 61207365) is 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine is COc1ccc(C(C)NCC2CCN(C(C)C)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine?
The InChIKey is YFYYWCCXVJHIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-12(2)20-8-7-14(11-20)10-19-13(3)15-5-6-17(21-4)16(18)9-15/h5-6,9,12-14,19H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine has a molecular weight of 355.32 g/mol, XLogP of 3.84, 6 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)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 61207365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).