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

C14H21N3O3 — CID 115586544

IUPAC3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCc1c(CNCCC(=O)NC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10(2)16-14(18)7-8-15-9-12-5-4-6-13(11(12)3)17(19)20/h4-6,10,15H,7-9H2,1-3H3,(H,16,18)
InChIKeyQYCOVNWZRZOWGL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds7

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

3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 115586544) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID115586544
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCc1c(CNCCC(=O)NC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10(2)16-14(18)7-8-15-9-12-5-4-6-13(11(12)3)17(19)20/h4-6,10,15H,7-9H2,1-3H3,(H,16,18)
InChIKeyQYCOVNWZRZOWGL-UHFFFAOYSA-N
XLogP1.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
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

3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 103109430
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-[2-(2-nitrophenyl)ethylamino]-N-propan-2-ylacetamide
CID 63062439
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (CID 115586544) is 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is Cc1c(CNCCC(=O)NC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is QYCOVNWZRZOWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)16-14(18)7-8-15-9-12-5-4-6-13(11(12)3)17(19)20/h4-6,10,15H,7-9H2,1-3H3,(H,16,18).
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 279.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115586544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).