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

C12H17BrClNO — CID 80690565

IUPAC2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-15(8-11(13)9-16-2)7-10-4-3-5-12(14)6-10/h3-6,11H,7-9H2,1-2H3
InChIKeyPJCZQBJSGSYFNV-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.18
Rot. Bonds6

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

2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (PubChem CID 80690565) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
PubChem CID80690565
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Br)CN(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-15(8-11(13)9-16-2)7-10-4-3-5-12(14)6-10/h3-6,11H,7-9H2,1-2H3
InChIKeyPJCZQBJSGSYFNV-UHFFFAOYSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.18
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-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,2-diamine
CID 61416986
1-N-[(3-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61417455
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
N'-[(3-chlorophenyl)methyl]-N'-methyl-2-propylpropane-1,3-diamine
CID 65232580
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide
CID 80671968
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
CID 80671768
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine (CID 80690565) is 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is COCC(Br)CN(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
The InChIKey is PJCZQBJSGSYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-15(8-11(13)9-16-2)7-10-4-3-5-12(14)6-10/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine?
2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 80690565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).