2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine

C13H20BrNO — CID 80691818

IUPAC2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cccc(C)c1
InChIInChI=1S/C13H20BrNO/c1-11-5-4-6-12(7-11)8-15(2)9-13(14)10-16-3/h4-7,13H,8-10H2,1-3H3
InChIKeyYJKLNLMGGYISEO-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.84
Rot. Bonds6

About 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine

2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine (PubChem CID 80691818) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
PubChem CID80691818
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cccc(C)c1
InChIInChI=1S/C13H20BrNO/c1-11-5-4-6-12(7-11)8-15(2)9-13(14)10-16-3/h4-7,13H,8-10H2,1-3H3
InChIKeyYJKLNLMGGYISEO-UHFFFAOYSA-N
XLogP2.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690565
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
4-methoxy-1-N-methyl-1-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 55080874
2-(bromomethyl)-N,3-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 65011843
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
2-bromo-3-methoxy-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]propan-1-amine
CID 112651407
1-N,2-dimethyl-1-N-[(3-methylphenyl)methyl]heptane-1,6-diamine
CID 65296439
4-methoxy-2-N,3-dimethyl-2-N-[(3-methylphenyl)methyl]butane-1,2-diamine
CID 116501648

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine (CID 80691818) is 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine is COCC(Br)CN(C)Cc1cccc(C)c1.
What is the InChIKey of 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine?
The InChIKey is YJKLNLMGGYISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-11-5-4-6-12(7-11)8-15(2)9-13(14)10-16-3/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine?
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80691818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).