1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine

C16H19N3O2 — CID 80810374

IUPAC1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
SMILESCNc1cc(NC(C)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12(8-13-6-4-3-5-7-13)18-15-9-14(17-2)10-16(11-15)19(20)21/h3-7,9-12,17-18H,8H2,1-2H3
InChIKeyVHPNXWWXUOIWHT-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.68
Rot. Bonds6

About 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine

1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine (PubChem CID 80810374) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
PubChem CID80810374
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
SMILESCNc1cc(NC(C)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12(8-13-6-4-3-5-7-13)18-15-9-14(17-2)10-16(11-15)19(20)21/h3-7,9-12,17-18H,8H2,1-2H3
InChIKeyVHPNXWWXUOIWHT-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

3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 104757432
2,6-dimethyl-N-(1-phenylpropan-2-yl)pyridin-4-amine
CID 114272175
3-hydrazinyl-N-(6-methylheptan-2-yl)-5-nitroaniline
CID 80897006

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine (CID 80810374) is 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine is CNc1cc(NC(C)Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
The InChIKey is VHPNXWWXUOIWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(8-13-6-4-3-5-7-13)18-15-9-14(17-2)10-16(11-15)19(20)21/h3-7,9-12,17-18H,8H2,1-2H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine?
1-N-methyl-5-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-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80810374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).