1-bromo-3-(3-methylnonan-3-yl)benzene

C16H25Br — CID 134535746

IUPAC1-bromo-3-(3-methylnonan-3-yl)benzene
SMILESCCCCCCC(C)(CC)c1cccc(Br)c1
InChIInChI=1S/C16H25Br/c1-4-6-7-8-12-16(3,5-2)14-10-9-11-15(17)13-14/h9-11,13H,4-8,12H2,1-3H3
InChIKeyABLAGCRIOCHCKX-UHFFFAOYSA-N
MW297.28 g/mol
LogP6.09
Rot. Bonds7

About 1-bromo-3-(3-methylnonan-3-yl)benzene

1-bromo-3-(3-methylnonan-3-yl)benzene (PubChem CID 134535746) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-bromo-3-(3-methylnonan-3-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-methylnonan-3-yl)benzene
PubChem CID134535746
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-bromo-3-(3-methylnonan-3-yl)benzene
SMILESCCCCCCC(C)(CC)c1cccc(Br)c1
InChIInChI=1S/C16H25Br/c1-4-6-7-8-12-16(3,5-2)14-10-9-11-15(17)13-14/h9-11,13H,4-8,12H2,1-3H3
InChIKeyABLAGCRIOCHCKX-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)nonan-2-ol
CID 65144812
(3S)-3-(3-bromophenyl)pentadecan-3-ol
CID 98160456
2-(3-bromophenyl)-N,2-dimethylbutan-1-amine
CID 83655766
1-bromo-3-(2-chlorobutan-2-yl)benzene
CID 171061964
1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
2,4-dibromo-1-(5-methyldecan-5-yl)benzene
CID 134536089
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(3-bromoanilino)-2-methylnonan-1-ol
CID 55198657
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
3-bromo-N-octylaniline
CID 43129310
1-methyl-4-(3-methylheptan-3-yl)-2-(trifluoromethyl)benzene
CID 146270322
1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
CID 146636965

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methylnonan-3-yl)benzene?
The IUPAC name of 1-bromo-3-(3-methylnonan-3-yl)benzene (CID 134535746) is 1-bromo-3-(3-methylnonan-3-yl)benzene.
What is the SMILES notation for 1-bromo-3-(3-methylnonan-3-yl)benzene?
The canonical SMILES for 1-bromo-3-(3-methylnonan-3-yl)benzene is CCCCCCC(C)(CC)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-methylnonan-3-yl)benzene?
The InChIKey is ABLAGCRIOCHCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-4-6-7-8-12-16(3,5-2)14-10-9-11-15(17)13-14/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 1-bromo-3-(3-methylnonan-3-yl)benzene?
1-bromo-3-(3-methylnonan-3-yl)benzene has a molecular weight of 297.28 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methylnonan-3-yl)benzene is sourced from PubChem (CID 134535746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).