[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

C16H19BrN2O — CID 79103220

IUPAC[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESCOc1ccc(Cn2ccc(C(N)C3CC3)c2)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-20-15-5-2-11(8-14(15)17)9-19-7-6-13(10-19)16(18)12-3-4-12/h2,5-8,10,12,16H,3-4,9,18H2,1H3
InChIKeyFTWVLXYDSJJEDN-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.72
Rot. Bonds5

About [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (PubChem CID 79103220) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
PubChem CID79103220
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESCOc1ccc(Cn2ccc(C(N)C3CC3)c2)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-20-15-5-2-11(8-14(15)17)9-19-7-6-13(10-19)16(18)12-3-4-12/h2,5-8,10,12,16H,3-4,9,18H2,1H3
InChIKeyFTWVLXYDSJJEDN-UHFFFAOYSA-N
XLogP3.72
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]methanamine
CID 79104344
[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79103464
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
(S)-(3-bromo-4-methoxyphenyl)-cyclohexylmethanamine
CID 29010450
[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79104004
(3-bromo-4-methoxyphenyl)-piperidin-4-ylmethanamine
CID 82308332
cyclopropyl-[1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]methanamine
CID 79104518
[2-(3-bromo-4-methoxyphenyl)-1-cyclopropylethyl]hydrazine
CID 105202342
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The IUPAC name of [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (CID 79103220) is [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.
What is the SMILES notation for [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The canonical SMILES for [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine is COc1ccc(Cn2ccc(C(N)C3CC3)c2)cc1Br.
What is the InChIKey of [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The InChIKey is FTWVLXYDSJJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-20-15-5-2-11(8-14(15)17)9-19-7-6-13(10-19)16(18)12-3-4-12/h2,5-8,10,12,16H,3-4,9,18H2,1H3.
What are the key properties of [1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine has a molecular weight of 335.25 g/mol, XLogP of 3.72, 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)methyl]pyrrol-3-yl]-cyclopropylmethanamine is sourced from PubChem (CID 79103220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).