5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol

C13H20BrNO — CID 103859555

IUPAC5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-11(10-16)4-3-7-15-9-12-5-2-6-13(14)8-12/h2,5-6,8,11,15-16H,3-4,7,9-10H2,1H3
InChIKeyRMLKVPHHHXBUNG-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.95
Rot. Bonds7

About 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol

5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol (PubChem CID 103859555) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
PubChem CID103859555
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO/c1-11(10-16)4-3-7-15-9-12-5-2-6-13(14)8-12/h2,5-6,8,11,15-16H,3-4,7,9-10H2,1H3
InChIKeyRMLKVPHHHXBUNG-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153014
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
CID 71415314
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 113340286

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol (CID 103859555) is 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol is CC(CO)CCCNCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol?
The InChIKey is RMLKVPHHHXBUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-11(10-16)4-3-7-15-9-12-5-2-6-13(14)8-12/h2,5-6,8,11,15-16H,3-4,7,9-10H2,1H3.
What are the key properties of 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol?
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 103859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).