1-(3-bromohexan-2-yl)-3-methoxybenzene

C13H19BrO — CID 83051986

IUPAC1-(3-bromohexan-2-yl)-3-methoxybenzene
SMILESCCCC(Br)C(C)c1cccc(OC)c1
InChIInChI=1S/C13H19BrO/c1-4-6-13(14)10(2)11-7-5-8-12(9-11)15-3/h5,7-10,13H,4,6H2,1-3H3
InChIKeyCIGQECWIFZOMND-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.36
Rot. Bonds5

About 1-(3-bromohexan-2-yl)-3-methoxybenzene

1-(3-bromohexan-2-yl)-3-methoxybenzene (PubChem CID 83051986) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromohexan-2-yl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromohexan-2-yl)-3-methoxybenzene
PubChem CID83051986
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(3-bromohexan-2-yl)-3-methoxybenzene
SMILESCCCC(Br)C(C)c1cccc(OC)c1
InChIInChI=1S/C13H19BrO/c1-4-6-13(14)10(2)11-7-5-8-12(9-11)15-3/h5,7-10,13H,4,6H2,1-3H3
InChIKeyCIGQECWIFZOMND-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromohexan-2-yl)-3-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
1-(3-methoxyphenyl)-3-methylhexan-1-amine
CID 62605848
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
2-ethyl-3-(3-methoxyphenyl)hexan-1-amine
CID 142251064
1-(3-methoxyphenyl)-2-(2-methylpentoxy)ethanamine
CID 103283486
N-[1-(3-methoxyphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720331
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
2-amino-3-(3-methoxyphenyl)butan-1-ol
CID 83907824
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylbutan-1-amine
CID 142658972
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromohexan-2-yl)-3-methoxybenzene?
The IUPAC name of 1-(3-bromohexan-2-yl)-3-methoxybenzene (CID 83051986) is 1-(3-bromohexan-2-yl)-3-methoxybenzene.
What is the SMILES notation for 1-(3-bromohexan-2-yl)-3-methoxybenzene?
The canonical SMILES for 1-(3-bromohexan-2-yl)-3-methoxybenzene is CCCC(Br)C(C)c1cccc(OC)c1.
What is the InChIKey of 1-(3-bromohexan-2-yl)-3-methoxybenzene?
The InChIKey is CIGQECWIFZOMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-6-13(14)10(2)11-7-5-8-12(9-11)15-3/h5,7-10,13H,4,6H2,1-3H3.
What are the key properties of 1-(3-bromohexan-2-yl)-3-methoxybenzene?
1-(3-bromohexan-2-yl)-3-methoxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromohexan-2-yl)-3-methoxybenzene is sourced from PubChem (CID 83051986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).