1-[(1-nitroacridin-9-yl)amino]butan-1-ol

C17H17N3O3 — CID 88722937

IUPAC1-[(1-nitroacridin-9-yl)amino]butan-1-ol
SMILESCCCC(O)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C17H17N3O3/c1-2-6-15(21)19-17-11-7-3-4-8-12(11)18-13-9-5-10-14(16(13)17)20(22)23/h3-5,7-10,15,21H,2,6H2,1H3,(H,18,19)
InChIKeyUXHVCZCRRMKPAC-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.83
Rot. Bonds5

About 1-[(1-nitroacridin-9-yl)amino]butan-1-ol

1-[(1-nitroacridin-9-yl)amino]butan-1-ol (PubChem CID 88722937) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[(1-nitroacridin-9-yl)amino]butan-1-ol.

Molecular Properties

Compound Name1-[(1-nitroacridin-9-yl)amino]butan-1-ol
PubChem CID88722937
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[(1-nitroacridin-9-yl)amino]butan-1-ol
SMILESCCCC(O)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C17H17N3O3/c1-2-6-15(21)19-17-11-7-3-4-8-12(11)18-13-9-5-10-14(16(13)17)20(22)23/h3-5,7-10,15,21H,2,6H2,1H3,(H,18,19)
InChIKeyUXHVCZCRRMKPAC-UHFFFAOYSA-N
XLogP3.83
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
CID 21332770
1-N-(1-nitroacridin-9-yl)-1-N'-propan-2-ylethane-1,1-diamine
CID 21332765
3-N,3-N-dimethyl-1-N-(1-nitroacridin-9-yl)pentane-1,3-diamine
CID 10089369
4-[(1-nitroacridin-9-yl)amino]butanoic acid
CID 14580025
N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
CID 21142984
N,N-dimethyl-3-(1-nitroacridin-9-yl)propan-1-amine
CID 102268628
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
4-nitrophenanthrene
CID 139058403
N-(2-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 103964023
4-[(2R)-2-[(3-nitroquinolin-4-yl)amino]hexyl]phenol
CID 155389083

Frequently Asked Questions

What is the IUPAC name of 1-[(1-nitroacridin-9-yl)amino]butan-1-ol?
The IUPAC name of 1-[(1-nitroacridin-9-yl)amino]butan-1-ol (CID 88722937) is 1-[(1-nitroacridin-9-yl)amino]butan-1-ol.
What is the SMILES notation for 1-[(1-nitroacridin-9-yl)amino]butan-1-ol?
The canonical SMILES for 1-[(1-nitroacridin-9-yl)amino]butan-1-ol is CCCC(O)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 1-[(1-nitroacridin-9-yl)amino]butan-1-ol?
The InChIKey is UXHVCZCRRMKPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-6-15(21)19-17-11-7-3-4-8-12(11)18-13-9-5-10-14(16(13)17)20(22)23/h3-5,7-10,15,21H,2,6H2,1H3,(H,18,19).
What are the key properties of 1-[(1-nitroacridin-9-yl)amino]butan-1-ol?
1-[(1-nitroacridin-9-yl)amino]butan-1-ol has a molecular weight of 311.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-nitroacridin-9-yl)amino]butan-1-ol is sourced from PubChem (CID 88722937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).