3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine

C15H17N3O2 — CID 80794592

IUPAC3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCc1ccccc1CN(C)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2/c1-11-5-3-4-6-12(11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10,16H2,1-2H3
InChIKeyDJIQKIHTJXLDKB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.12
Rot. Bonds4

About 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine

3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80794592) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80794592
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCc1ccccc1CN(C)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2/c1-11-5-3-4-6-12(11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10,16H2,1-2H3
InChIKeyDJIQKIHTJXLDKB-UHFFFAOYSA-N
XLogP3.12
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80777284
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307
3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
CID 112647329
4-N-methyl-4-N-[(2-methylphenyl)methyl]pyridine-2,4-diamine
CID 113367573
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80817376
4-methyl-3-[(N-methylanilino)methyl]aniline
CID 82128220
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine (CID 80794592) is 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine is Cc1ccccc1CN(C)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is DJIQKIHTJXLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-5-3-4-6-12(11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10,16H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine?
3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 271.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80794592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).