2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile

C16H24N4O2 — CID 175540199

IUPAC2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile
SMILESCC(C)CNN(CC(C)C)c1ccc(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O2/c1-12(2)10-18-19(11-13(3)4)15-6-5-14(7-8-17)9-16(15)20(21)22/h5-6,9,12-13,18H,7,10-11H2,1-4H3
InChIKeySJNVBQYQVBUXNT-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile

2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile (PubChem CID 175540199) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile
PubChem CID175540199
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile
SMILESCC(C)CNN(CC(C)C)c1ccc(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O2/c1-12(2)10-18-19(11-13(3)4)15-6-5-14(7-8-17)9-16(15)20(21)22/h5-6,9,12-13,18H,7,10-11H2,1-4H3
InChIKeySJNVBQYQVBUXNT-UHFFFAOYSA-N
XLogP3.28
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.28
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

4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
CID 175218800
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
CID 130331335
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile?
The IUPAC name of 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile (CID 175540199) is 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile is CC(C)CNN(CC(C)C)c1ccc(CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile?
The InChIKey is SJNVBQYQVBUXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-12(2)10-18-19(11-13(3)4)15-6-5-14(7-8-17)9-16(15)20(21)22/h5-6,9,12-13,18H,7,10-11H2,1-4H3.
What are the key properties of 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile?
2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile is sourced from PubChem (CID 175540199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).