3-methyl-3-[(3-nitrophenyl)methylamino]butanamide

C12H17N3O3 — CID 113429153

IUPAC3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
SMILESCC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-12(2,7-11(13)16)14-8-9-4-3-5-10(6-9)15(17)18/h3-6,14H,7-8H2,1-2H3,(H2,13,16)
InChIKeyHBCNFEVLVPFDJL-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.34
Rot. Bonds6

About 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide

3-methyl-3-[(3-nitrophenyl)methylamino]butanamide (PubChem CID 113429153) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
PubChem CID113429153
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
SMILESCC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-12(2,7-11(13)16)14-8-9-4-3-5-10(6-9)15(17)18/h3-6,14H,7-8H2,1-2H3,(H2,13,16)
InChIKeyHBCNFEVLVPFDJL-UHFFFAOYSA-N
XLogP1.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.34
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'}

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Related Compounds

3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide?
The IUPAC name of 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide (CID 113429153) is 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide.
What is the SMILES notation for 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide?
The canonical SMILES for 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide is CC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide?
The InChIKey is HBCNFEVLVPFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,7-11(13)16)14-8-9-4-3-5-10(6-9)15(17)18/h3-6,14H,7-8H2,1-2H3,(H2,13,16).
What are the key properties of 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide?
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(3-nitrophenyl)methylamino]butanamide is sourced from PubChem (CID 113429153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).