2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene

C14H21Cl — CID 83939152

IUPAC2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-11-7-8-12(6-5-9-15)10-13(11)14(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyOUFPVUFBGPKQFD-UHFFFAOYSA-N
MW224.77 g/mol
LogP4.46
Rot. Bonds3

About 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene

2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene (PubChem CID 83939152) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene.

Molecular Properties

Compound Name2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
PubChem CID83939152
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
SMILESCc1ccc(CCCCl)cc1C(C)(C)C
InChIInChI=1S/C14H21Cl/c1-11-7-8-12(6-5-9-15)10-13(11)14(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyOUFPVUFBGPKQFD-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.77
LogP ≤ 54.46
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-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424
5-(3-chloropropyl)-2-methylbenzenethiol
CID 131050739
2-bromo-4-(3-chloropropyl)-1-methylbenzene
CID 53416639
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
CID 134627557
1-tert-butyl-3,5-bis(3-chloropropyl)benzene
CID 89314999
4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
CID 158066903

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene?
The IUPAC name of 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene (CID 83939152) is 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene.
What is the SMILES notation for 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene?
The canonical SMILES for 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene is Cc1ccc(CCCCl)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene?
The InChIKey is OUFPVUFBGPKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-11-7-8-12(6-5-9-15)10-13(11)14(2,3)4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene?
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene has a molecular weight of 224.77 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene is sourced from PubChem (CID 83939152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).