1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine

C13H20BrNO — CID 105054811

IUPAC1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1C
InChIInChI=1S/C13H20BrNO/c1-10-9-11(14)6-7-12(10)13(15-2)5-4-8-16-3/h6-7,9,13,15H,4-5,8H2,1-3H3
InChIKeyBWCOJBKTHJNZDH-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine

1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 105054811) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID105054811
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1C
InChIInChI=1S/C13H20BrNO/c1-10-9-11(14)6-7-12(10)13(15-2)5-4-8-16-3/h6-7,9,13,15H,4-5,8H2,1-3H3
InChIKeyBWCOJBKTHJNZDH-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.44
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

1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
CID 112688296
1-(4-bromo-2-methylphenyl)-N-methyldecan-1-amine
CID 115831324
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105033715
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
CID 115601640
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(2,5-dibromothiophen-3-yl)-4-methoxy-N-methylbutan-1-amine
CID 107969328
[1-(4-bromo-2-methoxyphenyl)-4-methoxybutyl]hydrazine
CID 105342619
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055045
1-(4-bromo-2-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836125
1-(5-bromo-2-methylphenyl)-N-methylheptan-1-amine
CID 115833849

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine (CID 105054811) is 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is BWCOJBKTHJNZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10-9-11(14)6-7-12(10)13(15-2)5-4-8-16-3/h6-7,9,13,15H,4-5,8H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 105054811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).