3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine

C18H24N4O2 — CID 113258955

IUPAC3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCCN(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O2/c1-19-16-10-6-11-17(18(16)22(23)24)20-12-7-13-21(2)14-15-8-4-3-5-9-15/h3-6,8-11,19-20H,7,12-14H2,1-2H3
InChIKeyLAIPVBBIRYMNMT-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.57
Rot. Bonds9

About 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 113258955) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID113258955
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCCN(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N4O2/c1-19-16-10-6-11-17(18(16)22(23)24)20-12-7-13-21(2)14-15-8-4-3-5-9-15/h3-6,8-11,19-20H,7,12-14H2,1-2H3
InChIKeyLAIPVBBIRYMNMT-UHFFFAOYSA-N
XLogP3.57
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
CID 113342332
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-hydrazinyl-2-nitro-N-(3-phenylpropyl)aniline
CID 80899703
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
CID 106424176

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 113258955) is 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(NCCCN(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is LAIPVBBIRYMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-19-16-10-6-11-17(18(16)22(23)24)20-12-7-13-21(2)14-15-8-4-3-5-9-15/h3-6,8-11,19-20H,7,12-14H2,1-2H3.
What are the key properties of 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 328.42 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 113258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).