1-bromo-3-butoxy-2-methylbenzene

C11H15BrO — CID 148580780

IUPAC1-bromo-3-butoxy-2-methylbenzene
SMILESCCCCOc1cccc(Br)c1C
InChIInChI=1S/C11H15BrO/c1-3-4-8-13-11-7-5-6-10(12)9(11)2/h5-7H,3-4,8H2,1-2H3
InChIKeyMYRURCBBGUBHDN-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.94
Rot. Bonds4

About 1-bromo-3-butoxy-2-methylbenzene

1-bromo-3-butoxy-2-methylbenzene (PubChem CID 148580780) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-bromo-3-butoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-butoxy-2-methylbenzene
PubChem CID148580780
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-bromo-3-butoxy-2-methylbenzene
SMILESCCCCOc1cccc(Br)c1C
InChIInChI=1S/C11H15BrO/c1-3-4-8-13-11-7-5-6-10(12)9(11)2/h5-7H,3-4,8H2,1-2H3
InChIKeyMYRURCBBGUBHDN-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibutoxy-2-methylbenzene
CID 14475066
1-bromo-2-methyl-3-(3-methylsulfanylpropoxy)benzene
CID 86697160
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
1,2,4-tribromo-5-butoxybenzene
CID 101293487
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
CID 170321333
4-[3-(3-bromo-2-methylphenoxy)propyl]-4-methylmorpholin-4-ium
CID 129019967
1-bromo-2,3-dipropoxybenzene
CID 91157628
1-bromo-2-(butoxymethoxy)benzene
CID 15093582
1-bromo-3-methoxy-2-methylbenzene
CID 18505255

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-butoxy-2-methylbenzene?
The IUPAC name of 1-bromo-3-butoxy-2-methylbenzene (CID 148580780) is 1-bromo-3-butoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-butoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-3-butoxy-2-methylbenzene is CCCCOc1cccc(Br)c1C.
What is the InChIKey of 1-bromo-3-butoxy-2-methylbenzene?
The InChIKey is MYRURCBBGUBHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-3-4-8-13-11-7-5-6-10(12)9(11)2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-bromo-3-butoxy-2-methylbenzene?
1-bromo-3-butoxy-2-methylbenzene has a molecular weight of 243.14 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-butoxy-2-methylbenzene is sourced from PubChem (CID 148580780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).