2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine

C13H20BrNO2 — CID 80667582

IUPAC2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CC(C)Br)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-10(14)8-15(2)9-11-5-6-12(16-3)13(7-11)17-4/h5-7,10H,8-9H2,1-4H3
InChIKeyPZWXLMUXKHJIBO-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.92
Rot. Bonds6

About 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine

2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 80667582) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine
PubChem CID80667582
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CC(C)Br)cc1OC
InChIInChI=1S/C13H20BrNO2/c1-10(14)8-15(2)9-11-5-6-12(16-3)13(7-11)17-4/h5-7,10H,8-9H2,1-4H3
InChIKeyPZWXLMUXKHJIBO-UHFFFAOYSA-N
XLogP2.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910782
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250884
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222331
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine (CID 80667582) is 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine is COc1ccc(CN(C)CC(C)Br)cc1OC.
What is the InChIKey of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is PZWXLMUXKHJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(14)8-15(2)9-11-5-6-12(16-3)13(7-11)17-4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine?
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 80667582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).