4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine

C13H17BrN4 — CID 62742848

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1[nH]cnc1CNc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H17BrN4/c1-9-12(17-8-16-9)7-15-11-6-10(14)4-5-13(11)18(2)3/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyHHMDQTHANLGADO-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.16
Rot. Bonds4

About 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine

4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 62742848) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID62742848
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1[nH]cnc1CNc1cc(Br)ccc1N(C)C
InChIInChI=1S/C13H17BrN4/c1-9-12(17-8-16-9)7-15-11-6-10(14)4-5-13(11)18(2)3/h4-6,8,15H,7H2,1-3H3,(H,16,17)
InChIKeyHHMDQTHANLGADO-UHFFFAOYSA-N
XLogP3.16
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine (CID 62742848) is 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine is Cc1[nH]cnc1CNc1cc(Br)ccc1N(C)C.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is HHMDQTHANLGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-9-12(17-8-16-9)7-15-11-6-10(14)4-5-13(11)18(2)3/h4-6,8,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 309.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).