1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine

C17H21BrN2O — CID 105404907

IUPAC1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1ccccc1N(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-12-8-9-13(10-14(12)18)16(11-19)20(2)15-6-4-5-7-17(15)21-3/h4-10,16H,11,19H2,1-3H3
InChIKeyRBWHBROALBHGOB-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.90
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine (PubChem CID 105404907) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine
PubChem CID105404907
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1ccccc1N(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-12-8-9-13(10-14(12)18)16(11-19)20(2)15-6-4-5-7-17(15)21-3/h4-10,16H,11,19H2,1-3H3
InChIKeyRBWHBROALBHGOB-UHFFFAOYSA-N
XLogP3.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 105404647
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858
1-[3-bromo-4-(2-methoxy-N-methylanilino)phenyl]ethanol
CID 62911327
N-(4-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylethane-1,2-diamine
CID 62132256
N-methyl-N-(2-methylphenyl)-1-(3-methylphenyl)ethane-1,2-diamine
CID 62003718
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 105404697
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine (CID 105404907) is 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine is COc1ccccc1N(C)C(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine?
The InChIKey is RBWHBROALBHGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12-8-9-13(10-14(12)18)16(11-19)20(2)15-6-4-5-7-17(15)21-3/h4-10,16H,11,19H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine has a molecular weight of 349.27 g/mol, XLogP of 3.90, 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-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 105404907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).