1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine

C16H19N3O2 — CID 80810799

IUPAC1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
SMILESCNc1cccc(NC(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12(11-13-7-4-3-5-8-13)18-15-10-6-9-14(17-2)16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3
InChIKeyOZBAZUWGHUNFLD-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.68
Rot. Bonds6

About 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine

1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine (PubChem CID 80810799) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
PubChem CID80810799
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
SMILESCNc1cccc(NC(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12(11-13-7-4-3-5-8-13)18-15-10-6-9-14(17-2)16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3
InChIKeyOZBAZUWGHUNFLD-UHFFFAOYSA-N
XLogP3.68
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 104757432
1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810374
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine (CID 80810799) is 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine is CNc1cccc(NC(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The InChIKey is OZBAZUWGHUNFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(11-13-7-4-3-5-8-13)18-15-10-6-9-14(17-2)16(15)19(20)21/h3-10,12,17-18H,11H2,1-2H3.
What are the key properties of 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80810799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).