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

C16H25ClO2 — CID 66058445

IUPAC2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
SMILESCC(C)CCOCCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15,18H,6-10,12H2,1-2H3
InChIKeyRIPBKZWWAOLMAY-UHFFFAOYSA-N
MW284.83 g/mol
LogP3.94
Rot. Bonds9

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

2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol (PubChem CID 66058445) has the molecular formula C16H25ClO2 and a molecular weight of 284.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
PubChem CID66058445
Molecular FormulaC16H25ClO2
Molecular Weight284.83 g/mol
Exact Mass284.15
IUPAC Name2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
SMILESCC(C)CCOCCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClO2/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15,18H,6-10,12H2,1-2H3
InChIKeyRIPBKZWWAOLMAY-UHFFFAOYSA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
CID 172914223
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
CID 106456688
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
CID 62529993
2-[(3-chlorophenyl)methyl]-5-methyl-N-propan-2-ylhexan-1-amine
CID 63523534
2-[(3-chlorophenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63522996
4-butoxy-2-[(4-chlorophenyl)methyl]butan-1-ol
CID 66058003
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol (CID 66058445) is 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol is CC(C)CCOCCC(CO)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol?
The InChIKey is RIPBKZWWAOLMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2/c1-13(2)6-8-19-9-7-15(12-18)10-14-4-3-5-16(17)11-14/h3-5,11,13,15,18H,6-10,12H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol?
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol has a molecular weight of 284.83 g/mol, XLogP of 3.94, 9 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-(3-methylbutoxy)butan-1-ol is sourced from PubChem (CID 66058445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).