2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide

C13H15N3O3 — CID 55070949

IUPAC2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-3-7-14-13(17)10(2)15-9-11-5-4-6-12(8-11)16(18)19/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,17)
InChIKeyTZRMCJOTFRJOMQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.82
Rot. Bonds6

About 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide

2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide (PubChem CID 55070949) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
PubChem CID55070949
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-3-7-14-13(17)10(2)15-9-11-5-4-6-12(8-11)16(18)19/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,17)
InChIKeyTZRMCJOTFRJOMQ-UHFFFAOYSA-N
XLogP0.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.82
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide (CID 55070949) is 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide?
The InChIKey is TZRMCJOTFRJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-7-14-13(17)10(2)15-9-11-5-4-6-12(8-11)16(18)19/h1,4-6,8,10,15H,7,9H2,2H3,(H,14,17).
What are the key properties of 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide?
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide has a molecular weight of 261.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 55070949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).