1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol

C15H18BrNO — CID 79108230

IUPAC1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C15H18BrNO/c1-2-5-15(18)13-8-9-17(11-13)10-12-6-3-4-7-14(12)16/h3-4,6-9,11,15,18H,2,5,10H2,1H3
InChIKeyRKVRYPUHUYVXLN-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.13
Rot. Bonds5

About 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol

1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol (PubChem CID 79108230) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
PubChem CID79108230
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C15H18BrNO/c1-2-5-15(18)13-8-9-17(11-13)10-12-6-3-4-7-14(12)16/h3-4,6-9,11,15,18H,2,5,10H2,1H3
InChIKeyRKVRYPUHUYVXLN-UHFFFAOYSA-N
XLogP4.13
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109675
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79109118
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108247
N-(2-bromophenyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79109826
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
2-[[3-(1-hydroxypropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79105114
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
CID 116790132
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108236
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108378
1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-ol
CID 79108886

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol (CID 79108230) is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(Cc2ccccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The InChIKey is RKVRYPUHUYVXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-2-5-15(18)13-8-9-17(11-13)10-12-6-3-4-7-14(12)16/h3-4,6-9,11,15,18H,2,5,10H2,1H3.
What are the key properties of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol?
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol has a molecular weight of 308.22 g/mol, XLogP of 4.13, 5 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]butan-1-ol is sourced from PubChem (CID 79108230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).