2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol

C12H17ClO2 — CID 66057400

IUPAC2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
SMILESCOCCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClO2/c1-15-6-5-11(9-14)7-10-3-2-4-12(13)8-10/h2-4,8,11,14H,5-7,9H2,1H3
InChIKeyUPFIURVBGWESRR-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.53
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol

2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol (PubChem CID 66057400) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
PubChem CID66057400
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
SMILESCOCCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClO2/c1-15-6-5-11(9-14)7-10-3-2-4-12(13)8-10/h2-4,8,11,14H,5-7,9H2,1H3
InChIKeyUPFIURVBGWESRR-UHFFFAOYSA-N
XLogP2.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
CID 172914223
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-chlorophenyl)methyl]-6-methoxy-N-methylhexan-1-amine
CID 104649236
2-[(3-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 62514731
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]-4-methoxybutanamide
CID 62473376
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol (CID 66057400) is 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol is COCCC(CO)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol?
The InChIKey is UPFIURVBGWESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-15-6-5-11(9-14)7-10-3-2-4-12(13)8-10/h2-4,8,11,14H,5-7,9H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol?
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol has a molecular weight of 228.72 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol is sourced from PubChem (CID 66057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).