5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide

C13H18BrNO2 — CID 107910785

IUPAC5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCBr)NCc1cccc(CO)c1
InChIInChI=1S/C13H18BrNO2/c14-7-2-1-6-13(17)15-9-11-4-3-5-12(8-11)10-16/h3-5,8,16H,1-2,6-7,9-10H2,(H,15,17)
InChIKeyVOKCUAJVBSPPGK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.36
Rot. Bonds7

About 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide

5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide (PubChem CID 107910785) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide
PubChem CID107910785
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide
SMILESO=C(CCCCBr)NCc1cccc(CO)c1
InChIInChI=1S/C13H18BrNO2/c14-7-2-1-6-13(17)15-9-11-4-3-5-12(8-11)10-16/h3-5,8,16H,1-2,6-7,9-10H2,(H,15,17)
InChIKeyVOKCUAJVBSPPGK-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
CID 107216596
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
3-(4-fluorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 63311405
3-(4-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107210228
4-(bromomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 107216600
3-(cyclopropylamino)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107218439
N-[[3-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 63310818
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
2-(3-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107210221

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide?
The IUPAC name of 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide (CID 107910785) is 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide?
The canonical SMILES for 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide is O=C(CCCCBr)NCc1cccc(CO)c1.
What is the InChIKey of 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide?
The InChIKey is VOKCUAJVBSPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-7-2-1-6-13(17)15-9-11-4-3-5-12(8-11)10-16/h3-5,8,16H,1-2,6-7,9-10H2,(H,15,17).
What are the key properties of 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide?
5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide has a molecular weight of 300.20 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 107910785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).