2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol

C17H19BrO2 — CID 66057473

IUPAC2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(CC(CO)Cc2ccccc2)cc1Br
InChIInChI=1S/C17H19BrO2/c1-20-17-8-7-14(11-16(17)18)10-15(12-19)9-13-5-3-2-4-6-13/h2-8,11,15,19H,9-10,12H2,1H3
InChIKeyXACOXCGIIVTKRP-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.85
Rot. Bonds6

About 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol

2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol (PubChem CID 66057473) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
PubChem CID66057473
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(CC(CO)Cc2ccccc2)cc1Br
InChIInChI=1S/C17H19BrO2/c1-20-17-8-7-14(11-16(17)18)10-15(12-19)9-13-5-3-2-4-6-13/h2-8,11,15,19H,9-10,12H2,1H3
InChIKeyXACOXCGIIVTKRP-UHFFFAOYSA-N
XLogP3.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-2-(2-bromophenyl)propan-1-ol
CID 79454756
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
3-(3-bromo-4-methoxyphenyl)-2-(2-fluorophenyl)propan-1-ol
CID 79449548
3-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenyl)propan-1-ol
CID 79454053
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
N-[(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypropyl]butanamide
CID 126454756
2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
CID 66035027
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-phenylethanol
CID 63182463
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
CID 60688895
(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575347

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol?
The IUPAC name of 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol (CID 66057473) is 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol?
The canonical SMILES for 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol is COc1ccc(CC(CO)Cc2ccccc2)cc1Br.
What is the InChIKey of 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol?
The InChIKey is XACOXCGIIVTKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-20-17-8-7-14(11-16(17)18)10-15(12-19)9-13-5-3-2-4-6-13/h2-8,11,15,19H,9-10,12H2,1H3.
What are the key properties of 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol?
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol has a molecular weight of 335.24 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 66057473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).