1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine

C16H25BrN2O — CID 60857351

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
SMILESCCN1CCC(CNC(C)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H25BrN2O/c1-4-19-8-7-13(11-19)10-18-12(2)14-5-6-16(20-3)15(17)9-14/h5-6,9,12-13,18H,4,7-8,10-11H2,1-3H3
InChIKeyTZYUROYDZPQDOY-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.45
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine (PubChem CID 60857351) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
PubChem CID60857351
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
SMILESCCN1CCC(CNC(C)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H25BrN2O/c1-4-19-8-7-13(11-19)10-18-12(2)14-5-6-16(20-3)15(17)9-14/h5-6,9,12-13,18H,4,7-8,10-11H2,1-3H3
InChIKeyTZYUROYDZPQDOY-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365
1-(3-bromo-4-methoxyphenyl)-N-[(4-ethylmorpholin-2-yl)methyl]ethanamine
CID 115899774
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115710006
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(4-bromo-2-fluorophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 82964845
N-[(1-ethylpyrrolidin-3-yl)methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 60855495
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
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-ethylpyrrolidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine (CID 60857351) is 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine is CCN1CCC(CNC(C)c2ccc(OC)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine?
The InChIKey is TZYUROYDZPQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-19-8-7-13(11-19)10-18-12(2)14-5-6-16(20-3)15(17)9-14/h5-6,9,12-13,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.45, 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-ethylpyrrolidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 60857351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).