3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol

C13H19ClO — CID 62914608

IUPAC3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
SMILESCC(C)C(Cc1cccc(Cl)c1)C(C)O
InChIInChI=1S/C13H19ClO/c1-9(2)13(10(3)15)8-11-5-4-6-12(14)7-11/h4-7,9-10,13,15H,8H2,1-3H3
InChIKeyIBVDUSBXECTUFI-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.54
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol

3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol (PubChem CID 62914608) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
PubChem CID62914608
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
SMILESCC(C)C(Cc1cccc(Cl)c1)C(C)O
InChIInChI=1S/C13H19ClO/c1-9(2)13(10(3)15)8-11-5-4-6-12(14)7-11/h4-7,9-10,13,15H,8H2,1-3H3
InChIKeyIBVDUSBXECTUFI-UHFFFAOYSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
1-(3-chlorophenyl)pentane-2,3-diol
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1-(3-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60819864
1-(3-chlorophenyl)-3-methylhexan-2-ol
CID 63017925
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
1-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 63016982
1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
CID 115000273
1-(3-chlorophenyl)-5-methoxyhexan-2-ol
CID 105076733
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
1-(3-chlorophenyl)-4-methylpent-4-en-2-ol
CID 79178681

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol (CID 62914608) is 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol is CC(C)C(Cc1cccc(Cl)c1)C(C)O.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol?
The InChIKey is IBVDUSBXECTUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-9(2)13(10(3)15)8-11-5-4-6-12(14)7-11/h4-7,9-10,13,15H,8H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol?
3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol has a molecular weight of 226.75 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-chlorophenyl)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 62914608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).