(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide

C13H19N3O3 — CID 71983342

IUPAC(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
SMILESCC(C)(C)[C@H](NCc1cccc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)11(12(14)17)15-8-9-5-4-6-10(7-9)16(18)19/h4-7,11,15H,8H2,1-3H3,(H2,14,17)/t11-/m1/s1
InChIKeyLDKGRDCYJOHZQR-LLVKDONJSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds5

About (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide

(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide (PubChem CID 71983342) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
PubChem CID71983342
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
SMILESCC(C)(C)[C@H](NCc1cccc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)11(12(14)17)15-8-9-5-4-6-10(7-9)16(18)19/h4-7,11,15H,8H2,1-3H3,(H2,14,17)/t11-/m1/s1
InChIKeyLDKGRDCYJOHZQR-LLVKDONJSA-N
XLogP1.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
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

2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide (CID 71983342) is (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide is CC(C)(C)[C@H](NCc1cccc([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide?
The InChIKey is LDKGRDCYJOHZQR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)11(12(14)17)15-8-9-5-4-6-10(7-9)16(18)19/h4-7,11,15H,8H2,1-3H3,(H2,14,17)/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide?
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide has a molecular weight of 265.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide is sourced from PubChem (CID 71983342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).