2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol

C15H23N3O3 — CID 114759529

IUPAC2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
SMILESCCCNc1cccc(NCC2(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-2-9-16-12-4-3-5-13(14(12)18(20)21)17-11-15(6-7-15)8-10-19/h3-5,16-17,19H,2,6-11H2,1H3
InChIKeyPYYFVZVFCDYFOX-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.99
Rot. Bonds9

About 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol

2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol (PubChem CID 114759529) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
PubChem CID114759529
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
SMILESCCCNc1cccc(NCC2(CCO)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-2-9-16-12-4-3-5-13(14(12)18(20)21)17-11-15(6-7-15)8-10-19/h3-5,16-17,19H,2,6-11H2,1H3
InChIKeyPYYFVZVFCDYFOX-UHFFFAOYSA-N
XLogP2.99
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114749635
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
CID 114632931
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol (CID 114759529) is 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol is CCCNc1cccc(NCC2(CCO)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol?
The InChIKey is PYYFVZVFCDYFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-9-16-12-4-3-5-13(14(12)18(20)21)17-11-15(6-7-15)8-10-19/h3-5,16-17,19H,2,6-11H2,1H3.
What are the key properties of 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol?
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol has a molecular weight of 293.37 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114759529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).