4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide

C13H19N3O3 — CID 80542921

IUPAC4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCC(CCN)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10(7-8-14)13(17)15(2)9-11-5-3-4-6-12(11)16(18)19/h3-6,10H,7-9,14H2,1-2H3
InChIKeyPGDNCBXERZORPT-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.54
Rot. Bonds6

About 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide

4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide (PubChem CID 80542921) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
PubChem CID80542921
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCC(CCN)C(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-10(7-8-14)13(17)15(2)9-11-5-3-4-6-12(11)16(18)19/h3-6,10H,7-9,14H2,1-2H3
InChIKeyPGDNCBXERZORPT-UHFFFAOYSA-N
XLogP1.54
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 116676410
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
4-tert-butyl-N-[1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 46399222
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide?
The IUPAC name of 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide (CID 80542921) is 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide?
The canonical SMILES for 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide is CC(CCN)C(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide?
The InChIKey is PGDNCBXERZORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(7-8-14)13(17)15(2)9-11-5-3-4-6-12(11)16(18)19/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide?
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide has a molecular weight of 265.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 80542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).