(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide

C14H21N3O3 — CID 107145335

IUPAC(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-5-6-11(15)14(18)16-12-7-9(2)10(3)8-13(12)17(19)20/h7-8,11H,4-6,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyYDARXGCSDODDNQ-NSHDSACASA-N
MW279.34 g/mol
LogP2.67
Rot. Bonds6

About (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide

(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide (PubChem CID 107145335) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
PubChem CID107145335
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
SMILESCCCC[C@H](N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-5-6-11(15)14(18)16-12-7-9(2)10(3)8-13(12)17(19)20/h7-8,11H,4-6,15H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyYDARXGCSDODDNQ-NSHDSACASA-N
XLogP2.67
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 ≤ 52.67
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

(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
(2S)-2-amino-N-(2,5-dimethylphenyl)hexanamide
CID 103830807
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide?
The IUPAC name of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide (CID 107145335) is (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide?
The canonical SMILES for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide is CCCC[C@H](N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide?
The InChIKey is YDARXGCSDODDNQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-5-6-11(15)14(18)16-12-7-9(2)10(3)8-13(12)17(19)20/h7-8,11H,4-6,15H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide?
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide has a molecular weight of 279.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide is sourced from PubChem (CID 107145335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).