1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene

C18H29Br — CID 114876117

IUPAC1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene
SMILESCCC(C)CC(Br)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H29Br/c1-7-14(6)10-18(19)16-9-8-15(12(2)3)11-17(16)13(4)5/h8-9,11-14,18H,7,10H2,1-6H3
InChIKeyJOYXJYUATZWOCF-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.81
Rot. Bonds6

About 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene

1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene (PubChem CID 114876117) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene
PubChem CID114876117
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene
SMILESCCC(C)CC(Br)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H29Br/c1-7-14(6)10-18(19)16-9-8-15(12(2)3)11-17(16)13(4)5/h8-9,11-14,18H,7,10H2,1-6H3
InChIKeyJOYXJYUATZWOCF-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.81
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-(1-bromoheptyl)-2,4-di(propan-2-yl)benzene
CID 114753582
1-[2,4-di(propan-2-yl)phenyl]-2-ethyl-N-methylbutan-1-amine
CID 43484507
1-[2,4-di(propan-2-yl)phenyl]-N-propylpropan-1-amine
CID 43496442
5-(1-bromo-3-methylpentyl)-2,3-dihydro-1H-indene
CID 114876125
1-propan-2-yl-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 144677187
1-[2,4-di(propan-2-yl)phenyl]-N-ethyl-2-methylpropan-1-amine
CID 43491280
1-[2,4-di(propan-2-yl)phenyl]hexan-1-amine
CID 43125390
1-[2,4-di(propan-2-yl)phenyl]hexan-1-ol
CID 63427128
1-(1-chloro-2-propylpentyl)-2,4-di(propan-2-yl)benzene
CID 82990050
(1R)-2-chloro-1-[2,4-di(propan-2-yl)phenyl]ethanol
CID 25324257
(4-bromophenyl)-[2,4-di(propan-2-yl)phenyl]methanamine
CID 43110162
5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 114876107

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene (CID 114876117) is 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene is CCC(C)CC(Br)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene?
The InChIKey is JOYXJYUATZWOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-7-14(6)10-18(19)16-9-8-15(12(2)3)11-17(16)13(4)5/h8-9,11-14,18H,7,10H2,1-6H3.
What are the key properties of 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene?
1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene has a molecular weight of 325.33 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3-methylpentyl)-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 114876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).