2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol

C13H19ClO2 — CID 116930780

IUPAC2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol
SMILESCCC(CO)Cc1cc(Cl)cc(C)c1OC
InChIInChI=1S/C13H19ClO2/c1-4-10(8-15)6-11-7-12(14)5-9(2)13(11)16-3/h5,7,10,15H,4,6,8H2,1-3H3
InChIKeyFOCDJRJXWQSMTD-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.22
Rot. Bonds5

About 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol

2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol (PubChem CID 116930780) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol
PubChem CID116930780
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol
SMILESCCC(CO)Cc1cc(Cl)cc(C)c1OC
InChIInChI=1S/C13H19ClO2/c1-4-10(8-15)6-11-7-12(14)5-9(2)13(11)16-3/h5,7,10,15H,4,6,8H2,1-3H3
InChIKeyFOCDJRJXWQSMTD-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
(E)-4-(5-chloro-2-methoxy-3-methylphenyl)but-2-enoic acid
CID 116866029
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
2-[(2,3-dichloro-4-methoxyphenyl)methyl]butan-1-ol
CID 116930825
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butanamide
CID 110782925
1-(5-chloro-3-ethyl-2-methoxyphenyl)propan-2-ol
CID 117329700
2-[(2-chloro-4-methylphenyl)methyl]butan-1-ol
CID 106870597
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139037
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol?
The IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol (CID 116930780) is 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol?
The canonical SMILES for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol is CCC(CO)Cc1cc(Cl)cc(C)c1OC.
What is the InChIKey of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol?
The InChIKey is FOCDJRJXWQSMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-10(8-15)6-11-7-12(14)5-9(2)13(11)16-3/h5,7,10,15H,4,6,8H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol?
2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol has a molecular weight of 242.75 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol is sourced from PubChem (CID 116930780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).