1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine

C15H21BrN4 — CID 105404837

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2cnn(C)c2)cc1Br
InChIInChI=1S/C15H21BrN4/c1-11-4-5-13(6-14(11)16)15(7-17)19(2)9-12-8-18-20(3)10-12/h4-6,8,10,15H,7,9,17H2,1-3H3
InChIKeyWQVGEJOIWSIFEQ-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.62
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 105404837) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID105404837
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)Cc2cnn(C)c2)cc1Br
InChIInChI=1S/C15H21BrN4/c1-11-4-5-13(6-14(11)16)15(7-17)19(2)9-12-8-18-20(3)10-12/h4-6,8,10,15H,7,9,17H2,1-3H3
InChIKeyWQVGEJOIWSIFEQ-UHFFFAOYSA-N
XLogP2.62
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine with MolForge

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 66474823
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438648
1-[3-(difluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 115526821
1-(2-bromo-5-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 66155848
N-methyl-1-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438129
1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62134637
1-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438454
1-(2,6-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438741
1-(2,4-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438696
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (CID 105404837) is 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine is Cc1ccc(C(CN)N(C)Cc2cnn(C)c2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is WQVGEJOIWSIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-11-4-5-13(6-14(11)16)15(7-17)19(2)9-12-8-18-20(3)10-12/h4-6,8,10,15H,7,9,17H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 337.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 105404837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).