1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one

C14H20BrNO2 — CID 175538765

IUPAC1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one
SMILESCc1cc(C)cc(CNCC(O)CC(=O)CBr)c1
InChIInChI=1S/C14H20BrNO2/c1-10-3-11(2)5-12(4-10)8-16-9-14(18)6-13(17)7-15/h3-5,14,16,18H,6-9H2,1-2H3
InChIKeyXLDOUYLSNQPDRA-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.11
Rot. Bonds7

About 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one

1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one (PubChem CID 175538765) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one.

Molecular Properties

Compound Name1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one
PubChem CID175538765
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one
SMILESCc1cc(C)cc(CNCC(O)CC(=O)CBr)c1
InChIInChI=1S/C14H20BrNO2/c1-10-3-11(2)5-12(4-10)8-16-9-14(18)6-13(17)7-15/h3-5,14,16,18H,6-9H2,1-2H3
InChIKeyXLDOUYLSNQPDRA-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
3-[(3,5-dimethylphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731563
1-(cyclopropylmethoxy)-3-[(3,5-dimethylphenyl)methylamino]propan-2-ol
CID 110911157
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
4-[2-[(3,5-dimethylphenyl)methylamino]-1-hydroxyethyl]phenol
CID 11630418
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
methyl 2-[(3,5-dimethylphenyl)methylamino]acetate
CID 60687760
4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788
3-hydroxy-4-[(6-methyl-3-pyridinyl)methylamino]butanoic acid
CID 103250585
2-[(3,5-dimethylphenyl)methylamino]-N,N-diethylacetamide
CID 112687465
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 82850908
methyl 4-[(3,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 115123344

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one?
The IUPAC name of 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one (CID 175538765) is 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one.
What is the SMILES notation for 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one?
The canonical SMILES for 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one is Cc1cc(C)cc(CNCC(O)CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one?
The InChIKey is XLDOUYLSNQPDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-3-11(2)5-12(4-10)8-16-9-14(18)6-13(17)7-15/h3-5,14,16,18H,6-9H2,1-2H3.
What are the key properties of 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one?
1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one has a molecular weight of 314.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(3,5-dimethylphenyl)methylamino]-4-hydroxypentan-2-one is sourced from PubChem (CID 175538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).