1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine

C16H19N3O2 — CID 104592594

IUPAC1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
SMILESCNc1cc(NCC(C)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12(13-6-4-3-5-7-13)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h3-10,12,17-18H,11H2,1-2H3
InChIKeyILBBNYRORDZZAY-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.85
Rot. Bonds6

About 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine

1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine (PubChem CID 104592594) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
PubChem CID104592594
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
SMILESCNc1cc(NCC(C)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12(13-6-4-3-5-7-13)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h3-10,12,17-18H,11H2,1-2H3
InChIKeyILBBNYRORDZZAY-UHFFFAOYSA-N
XLogP3.85
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.85
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

1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810374
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine (CID 104592594) is 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine is CNc1cc(NCC(C)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine?
The InChIKey is ILBBNYRORDZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(13-6-4-3-5-7-13)11-18-15-8-14(17-2)9-16(10-15)19(20)21/h3-10,12,17-18H,11H2,1-2H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine?
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine is sourced from PubChem (CID 104592594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).