4-(3-bromopropyl)-2-methoxy-1-methylbenzene

C11H15BrO — CID 18626504

IUPAC4-(3-bromopropyl)-2-methoxy-1-methylbenzene
SMILESCOc1cc(CCCBr)ccc1C
InChIInChI=1S/C11H15BrO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHYFSQVCTMKVVSD-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.33
Rot. Bonds4

About 4-(3-bromopropyl)-2-methoxy-1-methylbenzene

4-(3-bromopropyl)-2-methoxy-1-methylbenzene (PubChem CID 18626504) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 4-(3-bromopropyl)-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-2-methoxy-1-methylbenzene
PubChem CID18626504
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name4-(3-bromopropyl)-2-methoxy-1-methylbenzene
SMILESCOc1cc(CCCBr)ccc1C
InChIInChI=1S/C11H15BrO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHYFSQVCTMKVVSD-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-bromopropyl)-2-methoxy-1-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxy-4-methylphenyl)ethanamine
CID 13015320
formamide;2-methoxy-1-methyl-4-pentylbenzene
CID 142217487
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
4-(3-bromopropyl)-2,6-dimethoxyphenol
CID 53434534
2-methoxy-4-(methoxymethyl)-1-methylbenzene
CID 91136887
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
N-[(3-methoxy-4-methylphenyl)methyl]hydroxylamine
CID 117276489
ethane;1-ethyl-4-methoxybenzene;2-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 142828358
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-2-methoxy-1-methylbenzene?
The IUPAC name of 4-(3-bromopropyl)-2-methoxy-1-methylbenzene (CID 18626504) is 4-(3-bromopropyl)-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-(3-bromopropyl)-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-(3-bromopropyl)-2-methoxy-1-methylbenzene is COc1cc(CCCBr)ccc1C.
What is the InChIKey of 4-(3-bromopropyl)-2-methoxy-1-methylbenzene?
The InChIKey is HYFSQVCTMKVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(3-bromopropyl)-2-methoxy-1-methylbenzene?
4-(3-bromopropyl)-2-methoxy-1-methylbenzene has a molecular weight of 243.14 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-2-methoxy-1-methylbenzene is sourced from PubChem (CID 18626504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).