1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine

C17H27BrN2O — CID 63713061

IUPAC1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C17H27BrN2O/c1-19-17(15-5-3-4-6-16(15)18)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3
InChIKeyWJRQCZCUTHWTEO-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.46
Rot. Bonds7

About 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine

1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine (PubChem CID 63713061) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
PubChem CID63713061
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C17H27BrN2O/c1-19-17(15-5-3-4-6-16(15)18)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3
InChIKeyWJRQCZCUTHWTEO-UHFFFAOYSA-N
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N,N'-dimethyl-N'-[(2-methylcyclopropyl)methyl]propane-1,3-diamine
CID 63866126
1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
CID 63713049
1-(2-bromophenyl)-N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 63495491
N,N'-dimethyl-1-(2-methylphenyl)-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62630443
1-(2-bromophenyl)-3-cyclohexyl-N-methylpropan-1-amine
CID 114192091
1-(2-bromophenyl)-N'-[2-(dimethylamino)ethyl]-N-methyl-N'-propylpropane-1,3-diamine
CID 62629274
1-(2-bromophenyl)-N,N'-dimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112665006
1-(2-bromophenyl)-N-methyl-3-(3-methylpyrrolidin-1-yl)propan-1-amine
CID 62629267
3-(2-bromophenyl)-3-(methylamino)propan-1-ol
CID 64815328
1-(2-bromophenyl)-N-methyl-N'-propan-2-yl-N'-propylpropane-1,3-diamine
CID 62630602
1-(2-bromophenyl)-N-methyl-N'-(2-methylpropyl)-N'-propan-2-ylpropane-1,3-diamine
CID 63493011
1-(2-bromophenyl)-2-[methyl(oxan-4-ylmethyl)amino]ethanone
CID 63713643

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine (CID 63713061) is 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine is CNC(CCN(C)CC1CCOCC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The InChIKey is WJRQCZCUTHWTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-19-17(15-5-3-4-6-16(15)18)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine has a molecular weight of 355.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 63713061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).