2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine

C15H25BrN2O — CID 65324217

IUPAC2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1cc(OC)ccc1Br
InChIInChI=1S/C15H25BrN2O/c1-5-18(6-2)11-12(3)17-10-13-9-14(19-4)7-8-15(13)16/h7-9,12,17H,5-6,10-11H2,1-4H3
InChIKeyWKARMYXVYBWAOR-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.28
Rot. Bonds8

About 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine

2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 65324217) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID65324217
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NCc1cc(OC)ccc1Br
InChIInChI=1S/C15H25BrN2O/c1-5-18(6-2)11-12(3)17-10-13-9-14(19-4)7-8-15(13)16/h7-9,12,17H,5-6,10-11H2,1-4H3
InChIKeyWKARMYXVYBWAOR-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
CID 83186503
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
N-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine (CID 65324217) is 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NCc1cc(OC)ccc1Br.
What is the InChIKey of 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is WKARMYXVYBWAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-5-18(6-2)11-12(3)17-10-13-9-14(19-4)7-8-15(13)16/h7-9,12,17H,5-6,10-11H2,1-4H3.
What are the key properties of 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine?
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 329.28 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 65324217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).