4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene

C16H25Cl — CID 115482880

IUPAC4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)CCC(C)C)cc1CC
InChIInChI=1S/C16H25Cl/c1-5-13-8-9-15(11-14(13)6-2)16(17)10-7-12(3)4/h8-9,11-12,16H,5-7,10H2,1-4H3
InChIKeyPHAZCPRDWHMHDU-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.53
Rot. Bonds6

About 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene

4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene (PubChem CID 115482880) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene.

Molecular Properties

Compound Name4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
PubChem CID115482880
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)CCC(C)C)cc1CC
InChIInChI=1S/C16H25Cl/c1-5-13-8-9-15(11-14(13)6-2)16(17)10-7-12(3)4/h8-9,11-12,16H,5-7,10H2,1-4H3
InChIKeyPHAZCPRDWHMHDU-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.53
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

4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910
4-[2-chloro-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115482897
4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene
CID 83148211
1-(3,4-diethylphenyl)hexan-1-amine
CID 113319060
1-[2-chloro-2-(3,4-diethylphenyl)ethyl]-2,3-difluorobenzene
CID 115482884
(3,4-dichlorophenyl)-(3,4-diethylphenyl)methanamine
CID 115481980
1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
CID 115482894
1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
CID 113319198
4-[bromo-(4-chlorophenyl)methyl]-1,2-diethylbenzene
CID 113319251
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1H-indene
CID 115482816

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene?
The IUPAC name of 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene (CID 115482880) is 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene.
What is the SMILES notation for 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene?
The canonical SMILES for 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene is CCc1ccc(C(Cl)CCC(C)C)cc1CC.
What is the InChIKey of 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene?
The InChIKey is PHAZCPRDWHMHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-5-13-8-9-15(11-14(13)6-2)16(17)10-7-12(3)4/h8-9,11-12,16H,5-7,10H2,1-4H3.
What are the key properties of 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene?
4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene has a molecular weight of 252.83 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene is sourced from PubChem (CID 115482880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).