2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene

C17H27BrO3 — CID 82990059

IUPAC2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
SMILESCCCC(CCC)C(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H27BrO3/c1-6-8-12(9-7-2)17(18)16-14(20-4)10-13(19-3)11-15(16)21-5/h10-12,17H,6-9H2,1-5H3
InChIKeyDXYDWMJMPYEBNT-UHFFFAOYSA-N
MW359.30 g/mol
LogP5.36
Rot. Bonds9

About 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene

2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene (PubChem CID 82990059) has the molecular formula C17H27BrO3 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
PubChem CID82990059
Molecular FormulaC17H27BrO3
Molecular Weight359.30 g/mol
Exact Mass358.11
IUPAC Name2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
SMILESCCCC(CCC)C(Br)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H27BrO3/c1-6-8-12(9-7-2)17(18)16-14(20-4)10-13(19-3)11-15(16)21-5/h10-12,17H,6-9H2,1-5H3
InChIKeyDXYDWMJMPYEBNT-UHFFFAOYSA-N
XLogP5.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-1-(2,4,6-trimethoxyphenyl)pentan-1-ol
CID 82990027
2-(1-bromooctyl)-1,3,5-trimethoxybenzene
CID 63438336
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
1-(1-bromo-2-propylpentyl)-2,5-dichloro-4-methoxybenzene
CID 82987273
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
1-(2,4-dimethoxyphenyl)-2-propylpentan-1-amine
CID 82985587
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)propan-1-ol
CID 82758458
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene?
The IUPAC name of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene (CID 82990059) is 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene is CCCC(CCC)C(Br)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene?
The InChIKey is DXYDWMJMPYEBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO3/c1-6-8-12(9-7-2)17(18)16-14(20-4)10-13(19-3)11-15(16)21-5/h10-12,17H,6-9H2,1-5H3.
What are the key properties of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene?
2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene has a molecular weight of 359.30 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene is sourced from PubChem (CID 82990059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).