3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide

C13H15N3O3 — CID 82988689

IUPAC3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESC#CCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-5-8-14-11-9-10(13(17)15(2)3)6-7-12(11)16(18)19/h1,6-7,9,14H,5,8H2,2-3H3
InChIKeyKNYJRBDMDBADQR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.73
Rot. Bonds5

About 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide

3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82988689) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82988689
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide
SMILESC#CCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-5-8-14-11-9-10(13(17)15(2)3)6-7-12(11)16(18)19/h1,6-7,9,14H,5,8H2,2-3H3
InChIKeyKNYJRBDMDBADQR-UHFFFAOYSA-N
XLogP1.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
N,N-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82990657
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990387
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
3-(1,3-dihydroxypropan-2-ylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82988962
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
3-(1H-imidazol-5-ylmethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990886

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide (CID 82988689) is 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide is C#CCCNc1cc(C(=O)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is KNYJRBDMDBADQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-5-8-14-11-9-10(13(17)15(2)3)6-7-12(11)16(18)19/h1,6-7,9,14H,5,8H2,2-3H3.
What are the key properties of 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide?
3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 261.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-ynylamino)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82988689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).