5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide

C13H18N2O4 — CID 103113657

IUPAC5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
SMILESCc1c(CNC(=O)CCCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10-11(5-4-6-12(10)15(18)19)9-14-13(17)7-2-3-8-16/h4-6,16H,2-3,7-9H2,1H3,(H,14,17)
InChIKeyMMNRWITXUQJTFR-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.68
Rot. Bonds7

About 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide

5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide (PubChem CID 103113657) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
PubChem CID103113657
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
SMILESCc1c(CNC(=O)CCCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10-11(5-4-6-12(10)15(18)19)9-14-13(17)7-2-3-8-16/h4-6,16H,2-3,7-9H2,1H3,(H,14,17)
InChIKeyMMNRWITXUQJTFR-UHFFFAOYSA-N
XLogP1.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 103109430
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
CID 103109348
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide?
The IUPAC name of 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide (CID 103113657) is 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide.
What is the SMILES notation for 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide?
The canonical SMILES for 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide is Cc1c(CNC(=O)CCCCO)cccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide?
The InChIKey is MMNRWITXUQJTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10-11(5-4-6-12(10)15(18)19)9-14-13(17)7-2-3-8-16/h4-6,16H,2-3,7-9H2,1H3,(H,14,17).
What are the key properties of 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide?
5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide has a molecular weight of 266.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide is sourced from PubChem (CID 103113657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).