5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol

C14H22BrNO — CID 113344574

IUPAC5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
SMILESCc1ccc(CNCCCC(C)CO)cc1Br
InChIInChI=1S/C14H22BrNO/c1-11(10-17)4-3-7-16-9-13-6-5-12(2)14(15)8-13/h5-6,8,11,16-17H,3-4,7,9-10H2,1-2H3
InChIKeySLDOJDMJBFHLDG-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.26
Rot. Bonds7

About 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol

5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol (PubChem CID 113344574) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
PubChem CID113344574
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
SMILESCc1ccc(CNCCCC(C)CO)cc1Br
InChIInChI=1S/C14H22BrNO/c1-11(10-17)4-3-7-16-9-13-6-5-12(2)14(15)8-13/h5-6,8,11,16-17H,3-4,7,9-10H2,1-2H3
InChIKeySLDOJDMJBFHLDG-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.26
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

5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 113340286
4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol (CID 113344574) is 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol is Cc1ccc(CNCCCC(C)CO)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol?
The InChIKey is SLDOJDMJBFHLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-11(10-17)4-3-7-16-9-13-6-5-12(2)14(15)8-13/h5-6,8,11,16-17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol?
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol has a molecular weight of 300.24 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 113344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).