2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine

C12H17Br2NO — CID 80690713

IUPAC2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1ccccc1Br
InChIInChI=1S/C12H17Br2NO/c1-15(8-11(13)9-16-2)7-10-5-3-4-6-12(10)14/h3-6,11H,7-9H2,1-2H3
InChIKeyTWRRJXRJWAMPOW-UHFFFAOYSA-N
MW351.08 g/mol
LogP3.29
Rot. Bonds6

About 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine

2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 80690713) has the molecular formula C12H17Br2NO and a molecular weight of 351.08 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID80690713
Molecular FormulaC12H17Br2NO
Molecular Weight351.08 g/mol
Exact Mass348.97
IUPAC Name2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1ccccc1Br
InChIInChI=1S/C12H17Br2NO/c1-15(8-11(13)9-16-2)7-10-5-3-4-6-12(10)14/h3-6,11H,7-9H2,1-2H3
InChIKeyTWRRJXRJWAMPOW-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 53.29
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

1-amino-3-[(2-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416139
1-N-[(2-bromophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61420053
1-N-[(2-bromophenyl)methyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62633676
1-[(2-bromophenyl)methyl-methylamino]butan-2-ol
CID 61416488
methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
CID 115253420
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 114859356
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80691132
N'-[(2-bromophenyl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 61420149
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
2-bromo-3-methoxy-N-methyl-N-(2-phenoxyethyl)propan-1-amine
CID 80690277
3-[(2-bromophenyl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 80690713) is 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Br)CN(C)Cc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is TWRRJXRJWAMPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO/c1-15(8-11(13)9-16-2)7-10-5-3-4-6-12(10)14/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 351.08 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 80690713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).