3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile

C13H18N4O2 — CID 80811358

IUPAC3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
SMILESCNc1cc(N(CCC#N)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O2/c1-10(2)16(6-4-5-14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,15H,4,6H2,1-3H3
InChIKeyHROFFFRFWCJEPT-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.76
Rot. Bonds6

About 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile

3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile (PubChem CID 80811358) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
PubChem CID80811358
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
SMILESCNc1cc(N(CCC#N)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O2/c1-10(2)16(6-4-5-14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,15H,4,6H2,1-3H3
InChIKeyHROFFFRFWCJEPT-UHFFFAOYSA-N
XLogP2.76
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80780148
3-(3-hydrazinyl-N-methyl-5-nitroanilino)butanenitrile
CID 80914174
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80790869
3-[(6-nitroquinazolin-4-yl)-propan-2-ylamino]propanenitrile
CID 64585315
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile (CID 80811358) is 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile is CNc1cc(N(CCC#N)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile?
The InChIKey is HROFFFRFWCJEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-10(2)16(6-4-5-14)12-7-11(15-3)8-13(9-12)17(18)19/h7-10,15H,4,6H2,1-3H3.
What are the key properties of 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile?
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile has a molecular weight of 262.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 80811358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).