3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

C13H19N3O3 — CID 60761972

IUPAC3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-10(2)15-13(17)6-7-14-9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyUPZHOKKPAMEQIV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.60
Rot. Bonds7

About 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 60761972) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID60761972
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-10(2)15-13(17)6-7-14-9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,17)
InChIKeyUPZHOKKPAMEQIV-UHFFFAOYSA-N
XLogP1.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
CID 22646387
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (CID 60761972) is 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is UPZHOKKPAMEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(2)15-13(17)6-7-14-9-11-4-3-5-12(8-11)16(18)19/h3-5,8,10,14H,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 265.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 60761972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).