2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide

C15H21N3O4 — CID 111782071

IUPAC2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide
SMILESCC1(CNC(=O)c2cccc([N+](=O)[O-])c2N)CCCCC1O
InChIInChI=1S/C15H21N3O4/c1-15(8-3-2-7-12(15)19)9-17-14(20)10-5-4-6-11(13(10)16)18(21)22/h4-6,12,19H,2-3,7-9,16H2,1H3,(H,17,20)
InChIKeyVIUILPDWCBQBON-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.85
Rot. Bonds4

About 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide

2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide (PubChem CID 111782071) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide
PubChem CID111782071
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide
SMILESCC1(CNC(=O)c2cccc([N+](=O)[O-])c2N)CCCCC1O
InChIInChI=1S/C15H21N3O4/c1-15(8-3-2-7-12(15)19)9-17-14(20)10-5-4-6-11(13(10)16)18(21)22/h4-6,12,19H,2-3,7-9,16H2,1H3,(H,17,20)
InChIKeyVIUILPDWCBQBON-UHFFFAOYSA-N
XLogP1.85
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-[(1-cyclopropylcyclopropyl)methyl]-3-nitrobenzamide
CID 103839379
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
3-amino-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 115549077
2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 115678974
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
CID 119590123
2-amino-3-nitro-N-octylbenzamide
CID 115936915
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
2-amino-N-(cyclohexylmethyl)-N-methyl-3-nitrobenzamide
CID 115678607
2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide (CID 111782071) is 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide is CC1(CNC(=O)c2cccc([N+](=O)[O-])c2N)CCCCC1O.
What is the InChIKey of 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide?
The InChIKey is VIUILPDWCBQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(8-3-2-7-12(15)19)9-17-14(20)10-5-4-6-11(13(10)16)18(21)22/h4-6,12,19H,2-3,7-9,16H2,1H3,(H,17,20).
What are the key properties of 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide?
2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 111782071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).