1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine

C13H21BrN2O — CID 116904801

IUPAC1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCOc1ccc(C(CC(C)N)N(C)C)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-9(15)7-12(16(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8-9,12H,7,15H2,1-4H3
InChIKeyYZHNYNUUBACJNZ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.80
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine

1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 116904801) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID116904801
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCOc1ccc(C(CC(C)N)N(C)C)cc1Br
InChIInChI=1S/C13H21BrN2O/c1-9(15)7-12(16(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8-9,12H,7,15H2,1-4H3
InChIKeyYZHNYNUUBACJNZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
1-(3,4-dimethylphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904772
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine (CID 116904801) is 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine is COc1ccc(C(CC(C)N)N(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is YZHNYNUUBACJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-9(15)7-12(16(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8-9,12H,7,15H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 116904801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).