4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene

C18H29BrO2 — CID 63440249

IUPAC4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)CCC)cc1OCCC
InChIInChI=1S/C18H29BrO2/c1-5-8-14(4)18(19)15-9-10-16(20-11-6-2)17(13-15)21-12-7-3/h9-10,13-14,18H,5-8,11-12H2,1-4H3
InChIKeyXRXRGHGNOABEMT-UHFFFAOYSA-N
MW357.33 g/mol
LogP6.14
Rot. Bonds10

About 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene

4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene (PubChem CID 63440249) has the molecular formula C18H29BrO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
PubChem CID63440249
Molecular FormulaC18H29BrO2
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene
SMILESCCCOc1ccc(C(Br)C(C)CCC)cc1OCCC
InChIInChI=1S/C18H29BrO2/c1-5-8-14(4)18(19)15-9-10-16(20-11-6-2)17(13-15)21-12-7-3/h9-10,13-14,18H,5-8,11-12H2,1-4H3
InChIKeyXRXRGHGNOABEMT-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
4-(1-bromo-2-methylpropyl)-1,2-dipropoxybenzene
CID 63440244
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
4-(1-bromo-2,2-dimethylpropyl)-1,2-dipropoxybenzene
CID 63440204
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-amine
CID 79304005
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
2-(3,4-dipropoxyphenyl)-4-methylpentan-3-one
CID 79304001
3-(3,4-dipropoxyphenyl)-N-methylbutan-2-amine
CID 66436778
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
6-(3,4-dipropoxyphenyl)octan-3-one
CID 83931984
1-(3,4-diethoxyphenyl)-N,2-dimethylpentan-1-amine
CID 43483715

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene?
The IUPAC name of 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene (CID 63440249) is 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene.
What is the SMILES notation for 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene?
The canonical SMILES for 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene is CCCOc1ccc(C(Br)C(C)CCC)cc1OCCC.
What is the InChIKey of 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene?
The InChIKey is XRXRGHGNOABEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO2/c1-5-8-14(4)18(19)15-9-10-16(20-11-6-2)17(13-15)21-12-7-3/h9-10,13-14,18H,5-8,11-12H2,1-4H3.
What are the key properties of 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene?
4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene has a molecular weight of 357.33 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-methylpentyl)-1,2-dipropoxybenzene is sourced from PubChem (CID 63440249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).