1-chloro-4-(2,5-dimethylhexan-3-yl)benzene

C14H21Cl — CID 123685686

IUPAC1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H21Cl/c1-10(2)9-14(11(3)4)12-5-7-13(15)8-6-12/h5-8,10-11,14H,9H2,1-4H3
InChIKeyKQIHYGJTSFVWQR-UHFFFAOYSA-N
MW224.77 g/mol
LogP5.13
Rot. Bonds4

About 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene

1-chloro-4-(2,5-dimethylhexan-3-yl)benzene (PubChem CID 123685686) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
PubChem CID123685686
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H21Cl/c1-10(2)9-14(11(3)4)12-5-7-13(15)8-6-12/h5-8,10-11,14H,9H2,1-4H3
InChIKeyKQIHYGJTSFVWQR-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[4-(2,5-dimethylhexan-3-yl)phenyl]methanol
CID 58807001
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium
CID 138495288
2,6-dichloro-4-(2,5-dimethylhexan-3-yl)phenol
CID 129237584
N-[1-(4-chlorophenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43111783
[1-(4-chlorophenyl)-3-methylbutyl]hydrazine
CID 105193198
1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893267
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
2-(2,5-dimethylhexan-3-yl)-6-methylnaphthalene;ethane
CID 143860570
3-(4-chlorophenyl)-N,5-dimethylhexan-1-amine
CID 112508511
1-(4-chlorophenyl)-1-(4-methylpentan-2-yloxy)propan-2-amine
CID 55015060
1-[1-(4-chlorophenyl)-3-methylbutyl]pyrrolidine;hydrochloride
CID 3057474

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene?
The IUPAC name of 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene (CID 123685686) is 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene?
The canonical SMILES for 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene is CC(C)CC(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene?
The InChIKey is KQIHYGJTSFVWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10(2)9-14(11(3)4)12-5-7-13(15)8-6-12/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene?
1-chloro-4-(2,5-dimethylhexan-3-yl)benzene has a molecular weight of 224.77 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,5-dimethylhexan-3-yl)benzene is sourced from PubChem (CID 123685686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).