1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine

C13H15BrN2 — CID 66408975

IUPAC1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
SMILESCC(NCc1cc[nH]c1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2/c1-10(12-2-4-13(14)5-3-12)16-9-11-6-7-15-8-11/h2-8,10,15-16H,9H2,1H3
InChIKeyVHESMVMWIYDQHT-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine

1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine (PubChem CID 66408975) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
PubChem CID66408975
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
SMILESCC(NCc1cc[nH]c1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2/c1-10(12-2-4-13(14)5-3-12)16-9-11-6-7-15-8-11/h2-8,10,15-16H,9H2,1H3
InChIKeyVHESMVMWIYDQHT-UHFFFAOYSA-N
XLogP3.63
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81370646
(1S)-1-pyridin-4-yl-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81405590
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
1-(4-bromophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66398996
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
1-(4-bromophenyl)-N-[(5-bromothiophen-3-yl)methyl]ethanamine
CID 60760516
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81376430

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine (CID 66408975) is 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine is CC(NCc1cc[nH]c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The InChIKey is VHESMVMWIYDQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-10(12-2-4-13(14)5-3-12)16-9-11-6-7-15-8-11/h2-8,10,15-16H,9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine has a molecular weight of 279.18 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine is sourced from PubChem (CID 66408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).