2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene

C13H16BrClO — CID 63471316

IUPAC2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CCC(Br)C1CC1
InChIInChI=1S/C13H16BrClO/c1-16-13-7-5-11(15)8-10(13)4-6-12(14)9-2-3-9/h5,7-9,12H,2-4,6H2,1H3
InChIKeyRWXVTIFJGZKMQS-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.45
Rot. Bonds5

About 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene

2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene (PubChem CID 63471316) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene
PubChem CID63471316
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CCC(Br)C1CC1
InChIInChI=1S/C13H16BrClO/c1-16-13-7-5-11(15)8-10(13)4-6-12(14)9-2-3-9/h5,7-9,12H,2-4,6H2,1H3
InChIKeyRWXVTIFJGZKMQS-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.45
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

3-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-N-methylpropan-1-amine
CID 63354851
4-bromo-2-(4-bromo-4-cyclopropylbutyl)-1-methoxybenzene
CID 64507200
4-chloro-2-(3-chlorohexyl)-1-methoxybenzene
CID 63460736
4-[2-(5-chloro-2-methoxyphenyl)ethyl]piperidine
CID 75357498
4-(5-chloro-2-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112519015
1-(3-bromo-3-cyclopropylpropyl)-4-chlorobenzene
CID 63471892
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
CID 104546471
1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105089308
2-(5-chloro-2-methoxyphenyl)-N-ethyl-1-(4-methylcyclohexyl)ethanamine
CID 63415780
1-[3-(5-chloro-2-methoxyphenyl)propyl]cyclopropan-1-amine
CID 83912543
5-(5-chloro-2-methoxyphenyl)-N-methylpentan-2-amine
CID 64503076

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The IUPAC name of 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene (CID 63471316) is 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene is COc1ccc(Cl)cc1CCC(Br)C1CC1.
What is the InChIKey of 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
The InChIKey is RWXVTIFJGZKMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-16-13-7-5-11(15)8-10(13)4-6-12(14)9-2-3-9/h5,7-9,12H,2-4,6H2,1H3.
What are the key properties of 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene?
2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene has a molecular weight of 303.63 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-3-cyclopropylpropyl)-4-chloro-1-methoxybenzene is sourced from PubChem (CID 63471316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).