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

C13H21BrN2O — CID 82944908

IUPAC2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCOc1ccc(Br)cc1CNC(C)CN(C)C
InChIInChI=1S/C13H21BrN2O/c1-10(9-16(2)3)15-8-11-7-12(14)5-6-13(11)17-4/h5-7,10,15H,8-9H2,1-4H3
InChIKeyCSSUWFZFQJRPBA-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.50
Rot. Bonds6

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

2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 82944908) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID82944908
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCOc1ccc(Br)cc1CNC(C)CN(C)C
InChIInChI=1S/C13H21BrN2O/c1-10(9-16(2)3)15-8-11-7-12(14)5-6-13(11)17-4/h5-7,10,15H,8-9H2,1-4H3
InChIKeyCSSUWFZFQJRPBA-UHFFFAOYSA-N
XLogP2.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
2-N-[(2-methoxy-5-methylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945252
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
3-(5-bromo-2-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092611
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 82944908) is 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine is COc1ccc(Br)cc1CNC(C)CN(C)C.
What is the InChIKey of 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is CSSUWFZFQJRPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(9-16(2)3)15-8-11-7-12(14)5-6-13(11)17-4/h5-7,10,15H,8-9H2,1-4H3.
What are the key properties of 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 82944908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).