4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine

C14H22BrNO — CID 116924825

IUPAC4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCCCN
InChIInChI=1S/C14H22BrNO/c1-9-10(2)14(17-4)12(7-5-6-8-16)11(3)13(9)15/h5-8,16H2,1-4H3
InChIKeyWSWHGOSGECCFNR-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.66
Rot. Bonds5

About 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine

4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine (PubChem CID 116924825) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
PubChem CID116924825
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCCCN
InChIInChI=1S/C14H22BrNO/c1-9-10(2)14(17-4)12(7-5-6-8-16)11(3)13(9)15/h5-8,16H2,1-4H3
InChIKeyWSWHGOSGECCFNR-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
CID 117486751
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclobutan-1-amine
CID 116926550
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)butan-1-amine
CID 117356666

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine?
The IUPAC name of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine (CID 116924825) is 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine is COc1c(C)c(C)c(Br)c(C)c1CCCCN.
What is the InChIKey of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine?
The InChIKey is WSWHGOSGECCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-9-10(2)14(17-4)12(7-5-6-8-16)11(3)13(9)15/h5-8,16H2,1-4H3.
What are the key properties of 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine?
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine is sourced from PubChem (CID 116924825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).