3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine

C14H15N3O2 — CID 80784770

IUPAC3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-2-4-7-11/h2-9,15-16H,10H2,1H3
InChIKeyCUYHWMASRRABMT-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.25
Rot. Bonds5

About 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80784770) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80784770
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-2-4-7-11/h2-9,15-16H,10H2,1H3
InChIKeyCUYHWMASRRABMT-UHFFFAOYSA-N
XLogP3.25
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.25
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

N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80832675
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 80784770) is 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is CUYHWMASRRABMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-2-4-7-11/h2-9,15-16H,10H2,1H3.
What are the key properties of 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 257.29 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80784770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).