2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol

C13H20N4O3 — CID 107226740

IUPAC2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
SMILESNc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c14-11-3-1-4-12(13(11)17(19)20)16-6-2-5-15(7-8-16)9-10-18/h1,3-4,18H,2,5-10,14H2
InChIKeyQZHLSKSDBXASJS-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.68
Rot. Bonds4

About 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol

2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107226740) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
PubChem CID107226740
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
SMILESNc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c14-11-3-1-4-12(13(11)17(19)20)16-6-2-5-15(7-8-16)9-10-18/h1,3-4,18H,2,5-10,14H2
InChIKeyQZHLSKSDBXASJS-UHFFFAOYSA-N
XLogP0.68
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
2-nitro-3-(4-propylpiperazin-1-yl)aniline
CID 80756430
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
2-nitro-3-(4-propan-2-ylpiperazin-1-yl)aniline
CID 80792259
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824669
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
2-[1-(3-amino-2-nitrophenyl)piperidin-2-yl]ethanol
CID 80767784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol (CID 107226740) is 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol is Nc1cccc(N2CCCN(CCO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is QZHLSKSDBXASJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-11-3-1-4-12(13(11)17(19)20)16-6-2-5-15(7-8-16)9-10-18/h1,3-4,18H,2,5-10,14H2.
What are the key properties of 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 280.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).