4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide

C14H18N4O3 — CID 60699382

IUPAC4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-10(2)9-17(7-3-6-15)14(19)11-4-5-12(16)13(8-11)18(20)21/h4-5,8,10H,3,7,9,16H2,1-2H3
InChIKeyCOODTPYTKGGQSC-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.19
Rot. Bonds6

About 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide

4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 60699382) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID60699382
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-10(2)9-17(7-3-6-15)14(19)11-4-5-12(16)13(8-11)18(20)21/h4-5,8,10H,3,7,9,16H2,1-2H3
InChIKeyCOODTPYTKGGQSC-UHFFFAOYSA-N
XLogP2.19
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
CID 61116424
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
N-(2-cyanoethyl)-4-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 60654474
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 60654556
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide (CID 60699382) is 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(CCC#N)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is COODTPYTKGGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)9-17(7-3-6-15)14(19)11-4-5-12(16)13(8-11)18(20)21/h4-5,8,10H,3,7,9,16H2,1-2H3.
What are the key properties of 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide?
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 60699382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).