1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine

C16H19N3O2 — CID 80777313

IUPAC1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(N(C)Cc2cccc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-5-4-6-13(7-12)11-18(3)15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeySLQGJUTVZVNYJQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.58
Rot. Bonds5

About 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine

1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80777313) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80777313
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(N(C)Cc2cccc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-5-4-6-13(7-12)11-18(3)15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeySLQGJUTVZVNYJQ-UHFFFAOYSA-N
XLogP3.58
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80777284
3-hydrazinyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80905726
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
3-hydrazinyl-N-methyl-5-nitro-N-(2-phenylethyl)aniline
CID 80924169
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine (CID 80777313) is 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine is CNc1cc(N(C)Cc2cccc(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is SLQGJUTVZVNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-5-4-6-13(7-12)11-18(3)15-8-14(17-2)9-16(10-15)19(20)21/h4-10,17H,11H2,1-3H3.
What are the key properties of 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80777313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).