1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

C17H23BrN2 — CID 79109118

IUPAC1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C17H23BrN2/c1-3-7-17(19-4-2)15-10-11-20(13-15)12-14-8-5-6-9-16(14)18/h5-6,8-11,13,17,19H,3-4,7,12H2,1-2H3
InChIKeyOWEOQRBTRLCYJN-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.75
Rot. Bonds7

About 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine

1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (PubChem CID 79109118) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
PubChem CID79109118
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C17H23BrN2/c1-3-7-17(19-4-2)15-10-11-20(13-15)12-14-8-5-6-9-16(14)18/h5-6,8-11,13,17,19H,3-4,7,12H2,1-2H3
InChIKeyOWEOQRBTRLCYJN-UHFFFAOYSA-N
XLogP4.75
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108247
N-ethyl-1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108905
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
1-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79108311
1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79108463
N-ethyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108123
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
N-ethyl-1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-amine
CID 79107829
N-ethyl-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109742
N-ethyl-1-[1-(2-pyridin-2-ylethyl)pyrrol-3-yl]butan-1-amine
CID 79109741
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 55109411
N-ethyl-1-[1-(2-piperidin-1-ylethyl)pyrrol-3-yl]butan-1-amine
CID 79108467

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine (CID 79109118) is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is CCCC(NCC)c1ccn(Cc2ccccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
The InChIKey is OWEOQRBTRLCYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-3-7-17(19-4-2)15-10-11-20(13-15)12-14-8-5-6-9-16(14)18/h5-6,8-11,13,17,19H,3-4,7,12H2,1-2H3.
What are the key properties of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine?
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine has a molecular weight of 335.29 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine is sourced from PubChem (CID 79109118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).