1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine

C13H20BrNO — CID 105055012

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

About 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine

1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 105055012) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID105055012
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-10-9-11(6-7-12(10)14)13(15-2)5-4-8-16-3/h6-7,9,13,15H,4-5,8H2,1-3H3
InChIKeyKCRRHTQHEJMIQV-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-3-methylphenyl)-N-methylhexan-1-amine
CID 115837445
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
CID 115601640
1-(4-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 104986986
4-methoxy-N-methyl-1-(4-methylphenyl)butan-1-amine
CID 62602221
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
1-(4-bromo-3-methylphenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794186
[1-(3,4-dimethylphenyl)-4-methoxybutyl]hydrazine
CID 105225093
4-methoxy-N-methyl-1-quinoxalin-6-ylbutan-1-amine
CID 115626675
1-(3-chloro-4-iodophenyl)-4-methoxy-N-methylbutan-1-amine
CID 103216498
1-(4-bromo-3-methylphenyl)-N-ethyl-5-methylhexan-1-amine
CID 105028649
1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
CID 114977657
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
CID 105054751

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine (CID 105055012) is 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is KCRRHTQHEJMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10-9-11(6-7-12(10)14)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-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine?
1-(4-bromo-3-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-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 105055012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).