1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene

C15H19Cl — CID 83937410

IUPAC1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19Cl/c1-5-6-7-11(2)13(4)14-8-9-15(16)12(3)10-14/h8-11,13H,5H2,1-4H3
InChIKeyCHDJNUMGSDUTDN-UHFFFAOYSA-N
MW234.77 g/mol
LogP4.80
Rot. Bonds2

About 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene

1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83937410) has the molecular formula C15H19Cl and a molecular weight of 234.77 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83937410
Molecular FormulaC15H19Cl
Molecular Weight234.77 g/mol
Exact Mass234.12
IUPAC Name1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19Cl/c1-5-6-7-11(2)13(4)14-8-9-15(16)12(3)10-14/h8-11,13H,5H2,1-4H3
InChIKeyCHDJNUMGSDUTDN-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-methoxy-4-(3-methylhept-4-yn-2-yl)benzene
CID 83926128
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
CID 130685286
1-chloro-4-(diethoxymethyl)-2-methylbenzene
CID 146004660
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
CID 115819640
2-(4-chloro-3-methylphenyl)propanedinitrile
CID 86665179
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
1-(4-chloro-3-methylphenyl)-2-methyl-N-propylpropan-1-amine
CID 114978573
2-(4-chloro-3-methylphenyl)propanal
CID 57241327

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene (CID 83937410) is 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is CHDJNUMGSDUTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl/c1-5-6-7-11(2)13(4)14-8-9-15(16)12(3)10-14/h8-11,13H,5H2,1-4H3.
What are the key properties of 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene?
1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 234.77 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83937410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).