2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide

C14H21N3O3 — CID 115912619

IUPAC2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C(CN)CC(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)6-11(8-15)14(18)16-12-7-10(3)4-5-13(12)17(19)20/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18)
InChIKeyRTTNUSGWTUKHHE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.46
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide

2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide (PubChem CID 115912619) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
PubChem CID115912619
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C(CN)CC(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9(2)6-11(8-15)14(18)16-12-7-10(3)4-5-13(12)17(19)20/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18)
InChIKeyRTTNUSGWTUKHHE-UHFFFAOYSA-N
XLogP2.46
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.46
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-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
2-(aminomethyl)-N-(4-methyl-2-nitrophenyl)pentanamide
CID 65225301
6-amino-4-methyl-N-(5-methyl-2-nitrophenyl)hexanamide
CID 115912617
2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide
CID 107472536
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
CID 115912622
2-(2-aminoethyl)-N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 112516992
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
2-(aminomethyl)-N-(4-hydroxy-2,5-dimethylphenyl)-4-methylpentanamide
CID 106954435
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide?
The IUPAC name of 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide (CID 115912619) is 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide?
The canonical SMILES for 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C(CN)CC(C)C)c1.
What is the InChIKey of 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide?
The InChIKey is RTTNUSGWTUKHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)6-11(8-15)14(18)16-12-7-10(3)4-5-13(12)17(19)20/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,16,18).
What are the key properties of 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide?
2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide has a molecular weight of 279.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide is sourced from PubChem (CID 115912619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).