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

C14H22BrNO — CID 113344535

IUPAC1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-7-14(3,17)10-16-9-12-6-5-11(2)13(15)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3
InChIKeySAXIPAUHFBLEJW-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.40
Rot. Bonds6

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

1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol (PubChem CID 113344535) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
PubChem CID113344535
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-7-14(3,17)10-16-9-12-6-5-11(2)13(15)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3
InChIKeySAXIPAUHFBLEJW-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
1-[(4-bromophenyl)methylamino]-2-methylpentan-2-ol
CID 115623479
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
3-[(3-bromo-4-methylphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857841
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
1-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentan-2-ol
CID 103699421
N-[(3-bromo-4-methylphenyl)methyl]-3-methylpentan-3-amine
CID 106328069
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
2,6-difluoro-4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 113251429
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol (CID 113344535) is 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol is CCCC(C)(O)CNCc1ccc(C)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol?
The InChIKey is SAXIPAUHFBLEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-7-14(3,17)10-16-9-12-6-5-11(2)13(15)8-12/h5-6,8,16-17H,4,7,9-10H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol?
1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol has a molecular weight of 300.24 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-2-ol is sourced from PubChem (CID 113344535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).