5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene

C19H23ClO — CID 83044225

IUPAC5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene
SMILESCCC(c1ccccc1)C(Cl)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C19H23ClO/c1-5-17(15-9-7-6-8-10-15)18(20)16-11-13(2)19(21-4)14(3)12-16/h6-12,17-18H,5H2,1-4H3
InChIKeyYMLLAMBLIBZGDU-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.79
Rot. Bonds5

About 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene

5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene (PubChem CID 83044225) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene
PubChem CID83044225
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene
SMILESCCC(c1ccccc1)C(Cl)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C19H23ClO/c1-5-17(15-9-7-6-8-10-15)18(20)16-11-13(2)19(21-4)14(3)12-16/h6-12,17-18H,5H2,1-4H3
InChIKeyYMLLAMBLIBZGDU-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(1-chloro-2-phenylbutyl)-4-methoxybenzene
CID 63434336
1-(4-methoxy-3-methylphenyl)-2-phenylbutan-1-ol
CID 61082848
[4-[(4-methoxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl]methanol
CID 158830196
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
CID 103396168
5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83047614
(1R)-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine;hydrochloride
CID 171211620
2-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 116964178
1-chloro-1-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylmethanamine
CID 116915289
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
1-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83056847
5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
CID 61083701
5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
CID 83067846

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene (CID 83044225) is 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene is CCC(c1ccccc1)C(Cl)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene?
The InChIKey is YMLLAMBLIBZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-5-17(15-9-7-6-8-10-15)18(20)16-11-13(2)19(21-4)14(3)12-16/h6-12,17-18H,5H2,1-4H3.
What are the key properties of 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene?
5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene has a molecular weight of 302.85 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83044225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).