5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol

C13H21N3O3 — CID 106138170

IUPAC5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
SMILESCCNc1cccc(NCCCC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-3-14-11-7-4-8-12(13(11)16(18)19)15-9-5-6-10(2)17/h4,7-8,10,14-15,17H,3,5-6,9H2,1-2H3
InChIKeyTYEYMUBHIKMUOA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.60
Rot. Bonds8

About 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol

5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol (PubChem CID 106138170) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol.

Molecular Properties

Compound Name5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
PubChem CID106138170
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
SMILESCCNc1cccc(NCCCC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-3-14-11-7-4-8-12(13(11)16(18)19)15-9-5-6-10(2)17/h4,7-8,10,14-15,17H,3,5-6,9H2,1-2H3
InChIKeyTYEYMUBHIKMUOA-UHFFFAOYSA-N
XLogP2.60
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
5-(3-hydrazinyl-2-nitroanilino)pentan-2-ol
CID 106138710
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361

Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol?
The IUPAC name of 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol (CID 106138170) is 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol.
What is the SMILES notation for 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol?
The canonical SMILES for 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol is CCNc1cccc(NCCCC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol?
The InChIKey is TYEYMUBHIKMUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-14-11-7-4-8-12(13(11)16(18)19)15-9-5-6-10(2)17/h4,7-8,10,14-15,17H,3,5-6,9H2,1-2H3.
What are the key properties of 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol?
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol is sourced from PubChem (CID 106138170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).