2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide

C14H21N3O4 — CID 107744880

IUPAC2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H21N3O4/c1-14(2,3)7-9(8-15)13(19)16-11-6-10(17(20)21)4-5-12(11)18/h4-6,9,18H,7-8,15H2,1-3H3,(H,16,19)
InChIKeyYUYBVRKBCPQOHA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.25
Rot. Bonds5

About 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide

2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide (PubChem CID 107744880) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
PubChem CID107744880
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H21N3O4/c1-14(2,3)7-9(8-15)13(19)16-11-6-10(17(20)21)4-5-12(11)18/h4-6,9,18H,7-8,15H2,1-3H3,(H,16,19)
InChIKeyYUYBVRKBCPQOHA-UHFFFAOYSA-N
XLogP2.25
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(5-fluoro-2-nitrophenyl)-4,4-dimethylpentanamide
CID 107472536
2-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
2-methylpropyl N-(2-hydroxy-5-nitrophenyl)carbamate
CID 56689131
3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
CID 107744863
2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
2-amino-2-ethyl-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 107744593
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide?
The IUPAC name of 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide (CID 107744880) is 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide is CC(C)(C)CC(CN)C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide?
The InChIKey is YUYBVRKBCPQOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)7-9(8-15)13(19)16-11-6-10(17(20)21)4-5-12(11)18/h4-6,9,18H,7-8,15H2,1-3H3,(H,16,19).
What are the key properties of 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide?
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide has a molecular weight of 295.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide is sourced from PubChem (CID 107744880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).