2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol

C13H21N3O3 — CID 106751588

IUPAC2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H21N3O3/c1-3-10(4-2)15(7-8-17)11-5-6-13(16(18)19)12(14)9-11/h5-6,9-10,17H,3-4,7-8,14H2,1-2H3
InChIKeyQJBWVZTURWIRPG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.16
Rot. Bonds7

About 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol

2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol (PubChem CID 106751588) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol.

Molecular Properties

Compound Name2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
PubChem CID106751588
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H21N3O3/c1-3-10(4-2)15(7-8-17)11-5-6-13(16(18)19)12(14)9-11/h5-6,9-10,17H,3-4,7-8,14H2,1-2H3
InChIKeyQJBWVZTURWIRPG-UHFFFAOYSA-N
XLogP2.16
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.16
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

5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
2-amino-4-[2-hydroxyethyl(pentan-3-yl)amino]-N-methylbenzenesulfonamide
CID 80642720
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
2-(4-chloro-5-fluoro-2-nitro-N-pentan-3-ylanilino)ethanol
CID 66079383
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol?
The IUPAC name of 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol (CID 106751588) is 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol.
What is the SMILES notation for 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol?
The canonical SMILES for 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol is CCC(CC)N(CCO)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol?
The InChIKey is QJBWVZTURWIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-10(4-2)15(7-8-17)11-5-6-13(16(18)19)12(14)9-11/h5-6,9-10,17H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol?
2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol has a molecular weight of 267.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol is sourced from PubChem (CID 106751588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).