3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine

C16H19N3O2 — CID 115376044

IUPAC3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
SMILESCc1ccc(CNc2cccc(N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12-7-8-13(9-16(12)19(20)21)11-17-14-5-4-6-15(10-14)18(2)3/h4-10,17H,11H2,1-3H3
InChIKeyAJBYHAOODWBMQI-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.58
Rot. Bonds5

About 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine (PubChem CID 115376044) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
PubChem CID115376044
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
SMILESCc1ccc(CNc2cccc(N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12-7-8-13(9-16(12)19(20)21)11-17-14-5-4-6-15(10-14)18(2)3/h4-10,17H,11H2,1-3H3
InChIKeyAJBYHAOODWBMQI-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

1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376211
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
4-[(4-methyl-3-nitrophenyl)methylamino]benzamide
CID 43760410
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine (CID 115376044) is 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine is Cc1ccc(CNc2cccc(N(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine?
The InChIKey is AJBYHAOODWBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-7-8-13(9-16(12)19(20)21)11-17-14-5-4-6-15(10-14)18(2)3/h4-10,17H,11H2,1-3H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-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 3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 115376044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).