3-[(3-bromophenyl)methyl]pentan-3-ol

C12H17BrO — CID 60799504

IUPAC3-[(3-bromophenyl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrO/c1-3-12(14,4-2)9-10-6-5-7-11(13)8-10/h5-8,14H,3-4,9H2,1-2H3
InChIKeyQUWZXNTUQWEXSO-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.54
Rot. Bonds4

About 3-[(3-bromophenyl)methyl]pentan-3-ol

3-[(3-bromophenyl)methyl]pentan-3-ol (PubChem CID 60799504) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]pentan-3-ol
PubChem CID60799504
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name3-[(3-bromophenyl)methyl]pentan-3-ol
SMILESCCC(O)(CC)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrO/c1-3-12(14,4-2)9-10-6-5-7-11(13)8-10/h5-8,14H,3-4,9H2,1-2H3
InChIKeyQUWZXNTUQWEXSO-UHFFFAOYSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234
1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene
CID 66036761
2-[(3-bromophenyl)methyl]-2-fluoropropane-1,3-diol
CID 122239688
1-bromo-3-ethylbenzene;methane
CID 158533972
1-bromo-3-ethylbenzene;ethane
CID 143778556
2-[(3-bromophenyl)methyl]-2-methyl-N-propylbutan-1-amine
CID 55195865
2-benzyl-1-(3-bromo-4-fluorophenyl)butan-2-ol
CID 79007506
1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535912
3-(3-bromophenyl)pentan-3-ol
CID 57443482
1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
CID 116747441
1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
CID 64718331
N-[2-(3-bromophenyl)ethyl]-N-propylhydroxylamine
CID 90702966

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]pentan-3-ol?
The IUPAC name of 3-[(3-bromophenyl)methyl]pentan-3-ol (CID 60799504) is 3-[(3-bromophenyl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3-bromophenyl)methyl]pentan-3-ol is CCC(O)(CC)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]pentan-3-ol?
The InChIKey is QUWZXNTUQWEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-12(14,4-2)9-10-6-5-7-11(13)8-10/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl]pentan-3-ol?
3-[(3-bromophenyl)methyl]pentan-3-ol has a molecular weight of 257.17 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]pentan-3-ol is sourced from PubChem (CID 60799504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).