(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C14H19N3O4 — CID 116637891

IUPAC(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c15-12-8-10(5-6-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9,15H2
InChIKeyRPQXWABPMNGLNA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.55
Rot. Bonds3

About (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116637891) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116637891
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c15-12-8-10(5-6-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9,15H2
InChIKeyRPQXWABPMNGLNA-UHFFFAOYSA-N
XLogP1.55
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634438
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61094073
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116637891) is (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Nc1cc(C(=O)N2CCCCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is RPQXWABPMNGLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-12-8-10(5-6-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9,15H2.
What are the key properties of (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 293.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116637891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).