2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine

C14H15BrN4O2 — CID 80777619

IUPAC2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(N(C)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H15BrN4O2/c1-16-13-8-7-12(19(20)21)14(17-13)18(2)9-10-3-5-11(15)6-4-10/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyGGTLVOJXAKXYQY-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.43
Rot. Bonds5

About 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine

2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine (PubChem CID 80777619) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
PubChem CID80777619
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(N(C)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H15BrN4O2/c1-16-13-8-7-12(19(20)21)14(17-13)18(2)9-10-3-5-11(15)6-4-10/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyGGTLVOJXAKXYQY-UHFFFAOYSA-N
XLogP3.43
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
6-N-ethyl-2-N-methyl-3-nitro-2-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 80774376
3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propanenitrile
CID 80753426
N-[(2-bromophenyl)methyl]-6-hydrazinyl-N-methyl-3-nitropyridin-2-amine
CID 80899980
1-methoxy-3-[methyl-[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-ol
CID 80810495
2-N-(4-methoxyphenyl)-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 71523739
2-N-cyclopentyl-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine
CID 80774638
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
2-N-(2-ethoxyethyl)-2-N-ethyl-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80834593
N-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]-propylamino]acetamide
CID 80806509
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
6-chloro-N-(furan-3-ylmethyl)-N-methyl-3-nitropyridin-2-amine
CID 61422627

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine (CID 80777619) is 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(N(C)Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine?
The InChIKey is GGTLVOJXAKXYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-16-13-8-7-12(19(20)21)14(17-13)18(2)9-10-3-5-11(15)6-4-10/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine?
2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine has a molecular weight of 351.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-2-N,6-N-dimethyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80777619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).