[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol

C14H20BrNO2 — CID 71984686

IUPAC[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
SMILESCc1cc(CNC2(CO)CCOCC2)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-11-8-12(2-3-13(11)15)9-16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3
InChIKeyUVNYTWWNHGVORA-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.39
Rot. Bonds4

About [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol

[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol (PubChem CID 71984686) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
PubChem CID71984686
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
SMILESCc1cc(CNC2(CO)CCOCC2)ccc1Br
InChIInChI=1S/C14H20BrNO2/c1-11-8-12(2-3-13(11)15)9-16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3
InChIKeyUVNYTWWNHGVORA-UHFFFAOYSA-N
XLogP2.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
CID 106297047
[1-[(3,4-dimethylphenyl)methylamino]cyclobutyl]methanol
CID 115733318
[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
CID 113249833
[4-[(3,5-difluorophenyl)methylamino]oxan-4-yl]methanol
CID 113338447
2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzonitrile
CID 103758507
N-[(4-bromo-3-methylphenyl)methyl]-1-methylcyclohexan-1-amine
CID 66473220
[1-[(4-fluoro-3-methylphenyl)methylamino]cyclohexyl]methanol
CID 62521694
[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
CID 115909414
5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
CID 106297075
[1-[(3-fluoro-4-methylphenyl)methylamino]cyclopentyl]methanol
CID 63645721
[1-[(4-fluoro-3-methylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62553502
[1-[(3,4-dichlorophenyl)methylamino]cyclopropyl]methanol
CID 115763060

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol?
The IUPAC name of [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol (CID 71984686) is [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol?
The canonical SMILES for [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol is Cc1cc(CNC2(CO)CCOCC2)ccc1Br.
What is the InChIKey of [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol?
The InChIKey is UVNYTWWNHGVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-8-12(2-3-13(11)15)9-16-14(10-17)4-6-18-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3.
What are the key properties of [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol?
[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol has a molecular weight of 314.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol is sourced from PubChem (CID 71984686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).