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

C13H19N3O3 — CID 106751882

IUPAC[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
SMILESNc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c14-12-8-10(5-6-13(12)16(18)19)15-7-3-1-2-4-11(15)9-17/h5-6,8,11,17H,1-4,7,9,14H2
InChIKeyZRAUSPLRMIXVEI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds3

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

[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol (PubChem CID 106751882) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
PubChem CID106751882
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
SMILESNc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c14-12-8-10(5-6-13(12)16(18)19)15-7-3-1-2-4-11(15)9-17/h5-6,8,11,17H,1-4,7,9,14H2
InChIKeyZRAUSPLRMIXVEI-UHFFFAOYSA-N
XLogP1.92
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
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

[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
CID 80794415

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol (CID 106751882) is [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol is Nc1cc(N2CCCCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol?
The InChIKey is ZRAUSPLRMIXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-12-8-10(5-6-13(12)16(18)19)15-7-3-1-2-4-11(15)9-17/h5-6,8,11,17H,1-4,7,9,14H2.
What are the key properties of [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol?
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol has a molecular weight of 265.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol is sourced from PubChem (CID 106751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).