4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine

C13H20BrNO2 — CID 117486751

IUPAC4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
SMILESCOc1cc(Br)c(CCCCN)c(C)c1OC
InChIInChI=1S/C13H20BrNO2/c1-9-10(6-4-5-7-15)11(14)8-12(16-2)13(9)17-3/h8H,4-7,15H2,1-3H3
InChIKeyQNXSGVGVRMIDPD-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.06
Rot. Bonds6

About 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine

4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine (PubChem CID 117486751) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
PubChem CID117486751
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
SMILESCOc1cc(Br)c(CCCCN)c(C)c1OC
InChIInChI=1S/C13H20BrNO2/c1-9-10(6-4-5-7-15)11(14)8-12(16-2)13(9)17-3/h8H,4-7,15H2,1-3H3
InChIKeyQNXSGVGVRMIDPD-UHFFFAOYSA-N
XLogP3.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
2-(6-bromo-3,4-dimethoxy-2-methylphenyl)propan-1-amine
CID 117465253
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
2-(3-aminopropyl)-3-bromo-4,5-dimethoxyphenol
CID 117468532
3-[10-(3-aminopropyl)-2,3,6,7-tetramethoxyanthracen-9-yl]propan-1-amine;dihydrochloride
CID 10390646
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-amine
CID 117361452
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666
4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
CID 117433058
3-(3-bromo-5-methoxy-4-methylphenyl)propan-1-amine
CID 117398523

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine?
The IUPAC name of 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine (CID 117486751) is 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine is COc1cc(Br)c(CCCCN)c(C)c1OC.
What is the InChIKey of 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine?
The InChIKey is QNXSGVGVRMIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9-10(6-4-5-7-15)11(14)8-12(16-2)13(9)17-3/h8H,4-7,15H2,1-3H3.
What are the key properties of 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine?
4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine is sourced from PubChem (CID 117486751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).