1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene

C16H23BrO2 — CID 79323643

IUPAC1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
SMILESCOc1cccc(C=C(CBr)C(C)C)c1OC(C)C
InChIInChI=1S/C16H23BrO2/c1-11(2)14(10-17)9-13-7-6-8-15(18-5)16(13)19-12(3)4/h6-9,11-12H,10H2,1-5H3
InChIKeyUBRZPXPRIMBEKM-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.92
Rot. Bonds6

About 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene

1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene (PubChem CID 79323643) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
PubChem CID79323643
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
SMILESCOc1cccc(C=C(CBr)C(C)C)c1OC(C)C
InChIInChI=1S/C16H23BrO2/c1-11(2)14(10-17)9-13-7-6-8-15(18-5)16(13)19-12(3)4/h6-9,11-12H,10H2,1-5H3
InChIKeyUBRZPXPRIMBEKM-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.92
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-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79323028
3-(3-methoxy-2-propan-2-yloxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340211
1-[2-(bromomethyl)-3-methylbut-1-enyl]naphthalene
CID 79323139
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
1-[2-(bromomethyl)-3-methylbut-1-enyl]-2-prop-2-enoxybenzene
CID 79323305
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79334601
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
3-[2-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340405
1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
CID 79324011
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
CID 7516010
N-[3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enyl]cyclopropanamine
CID 79347726
N-[4-[(2R)-butan-2-yl]phenyl]-1-(3-methoxy-2-propan-2-yloxyphenyl)methanimine
CID 126016158

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene (CID 79323643) is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene is COc1cccc(C=C(CBr)C(C)C)c1OC(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene?
The InChIKey is UBRZPXPRIMBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-11(2)14(10-17)9-13-7-6-8-15(18-5)16(13)19-12(3)4/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene?
1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene has a molecular weight of 327.26 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene is sourced from PubChem (CID 79323643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).