3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine

C12H19BrN2O — CID 117040232

IUPAC3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Br)cc1N(C)C(C)CCN
InChIInChI=1S/C12H19BrN2O/c1-9(6-7-14)15(2)11-8-10(13)4-5-12(11)16-3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyCBAYXDXXAANJKU-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.63
Rot. Bonds5

About 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine

3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine (PubChem CID 117040232) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine
PubChem CID117040232
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine
SMILESCOc1ccc(Br)cc1N(C)C(C)CCN
InChIInChI=1S/C12H19BrN2O/c1-9(6-7-14)15(2)11-8-10(13)4-5-12(11)16-3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyCBAYXDXXAANJKU-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(2,5-dimethoxyphenyl)-3-N-methylbutane-1,3-diamine
CID 112510147
3-N-(2-methoxy-4,5-dimethylphenyl)-3-N-methylbutane-1,3-diamine
CID 117040233
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
3-amino-N-(5-bromo-2-methoxyphenyl)-N,2-dimethylpropanamide
CID 115153548
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 116934007
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571921
2-N-(5-bromo-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039939
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182600
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
5-bromo-2-(bromomethyl)-N-methyl-N-pentan-2-ylaniline
CID 107080465

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine (CID 117040232) is 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine is COc1ccc(Br)cc1N(C)C(C)CCN.
What is the InChIKey of 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine?
The InChIKey is CBAYXDXXAANJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9(6-7-14)15(2)11-8-10(13)4-5-12(11)16-3/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine?
3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine has a molecular weight of 287.20 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromo-2-methoxyphenyl)-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 117040232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).