1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene

C19H23Cl — CID 63431301

IUPAC1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
SMILESCCCCc1ccc(C(Cl)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H23Cl/c1-4-5-6-16-7-9-17(10-8-16)19(20)18-12-14(2)11-15(3)13-18/h7-13,19H,4-6H2,1-3H3
InChIKeyUWYFTMSEDROQNN-UHFFFAOYSA-N
MW286.85 g/mol
LogP5.97
Rot. Bonds5

About 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene

1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene (PubChem CID 63431301) has the molecular formula C19H23Cl and a molecular weight of 286.85 g/mol. Its IUPAC name is 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
PubChem CID63431301
Molecular FormulaC19H23Cl
Molecular Weight286.85 g/mol
Exact Mass286.15
IUPAC Name1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
SMILESCCCCc1ccc(C(Cl)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H23Cl/c1-4-5-6-16-7-9-17(10-8-16)19(20)18-12-14(2)11-15(3)13-18/h7-13,19H,4-6H2,1-3H3
InChIKeyUWYFTMSEDROQNN-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815
(4-butylphenyl)-(3-chloro-5-methylphenyl)methanol
CID 81324875
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152676
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene (CID 63431301) is 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene is CCCCc1ccc(C(Cl)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
The InChIKey is UWYFTMSEDROQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl/c1-4-5-6-16-7-9-17(10-8-16)19(20)18-12-14(2)11-15(3)13-18/h7-13,19H,4-6H2,1-3H3.
What are the key properties of 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene?
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene has a molecular weight of 286.85 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63431301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).