2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide

C13H19N3O3 — CID 65227998

IUPAC2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCC(C)C(CN)C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(2)11(7-14)13(17)15-8-10-5-3-4-6-12(10)16(18)19/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,17)
InChIKeyVFQQFPMHHIAEIL-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds6

About 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide

2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide (PubChem CID 65227998) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
PubChem CID65227998
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
SMILESCC(C)C(CN)C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(2)11(7-14)13(17)15-8-10-5-3-4-6-12(10)16(18)19/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,17)
InChIKeyVFQQFPMHHIAEIL-UHFFFAOYSA-N
XLogP1.44
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
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

(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(aminomethyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide
CID 65229042
N-(1-amino-3-methylbutan-2-yl)-2-(2-nitrophenyl)acetamide
CID 65192594
(2-nitrophenyl)methylcarbamic acid
CID 18621803
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
(2S)-3-amino-N-hydroxy-2-[(2-nitrophenyl)methylamino]propanamide
CID 87749363
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The IUPAC name of 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide (CID 65227998) is 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide is CC(C)C(CN)C(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide?
The InChIKey is VFQQFPMHHIAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)11(7-14)13(17)15-8-10-5-3-4-6-12(10)16(18)19/h3-6,9,11H,7-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide?
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide has a molecular weight of 265.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 65227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).