1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane

C15H20BrClO — CID 64509087

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
SMILESCOc1ccc(Br)cc1CC1CCCCC(Cl)C1
InChIInChI=1S/C15H20BrClO/c1-18-15-7-6-13(16)10-12(15)8-11-4-2-3-5-14(17)9-11/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyUAVQYICDNKDURW-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.19
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane

1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane (PubChem CID 64509087) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
PubChem CID64509087
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane
SMILESCOc1ccc(Br)cc1CC1CCCCC(Cl)C1
InChIInChI=1S/C15H20BrClO/c1-18-15-7-6-13(16)10-12(15)8-11-4-2-3-5-14(17)9-11/h6-7,10-11,14H,2-5,8-9H2,1H3
InChIKeyUAVQYICDNKDURW-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
4-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926328
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
2-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 54971608
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
4-bromo-N-[(3-chlorocyclohexyl)methyl]-2-methoxybenzamide
CID 106131969
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 115817547
1-(5-bromo-2-methoxyphenyl)-4-cyclopentylbutan-2-ol
CID 115779341
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-chloroethyl)cyclopentanamine
CID 55182777
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
CID 103169906
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane (CID 64509087) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane is COc1ccc(Br)cc1CC1CCCCC(Cl)C1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane?
The InChIKey is UAVQYICDNKDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-18-15-7-6-13(16)10-12(15)8-11-4-2-3-5-14(17)9-11/h6-7,10-11,14H,2-5,8-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane has a molecular weight of 331.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-chlorocycloheptane is sourced from PubChem (CID 64509087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).