1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol

C15H25N3O3 — CID 80832645

IUPAC1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
SMILESCCNc1cccc(NCC(C)(O)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-12-7-6-8-13(14(12)18(20)21)17-10-15(4,19)9-11(2)3/h6-8,11,16-17,19H,5,9-10H2,1-4H3
InChIKeyKEGLTJKVJCPERV-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.24
Rot. Bonds8

About 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol

1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol (PubChem CID 80832645) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
PubChem CID80832645
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
SMILESCCNc1cccc(NCC(C)(O)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-16-12-7-6-8-13(14(12)18(20)21)17-10-15(4,19)9-11(2)3/h6-8,11,16-17,19H,5,9-10H2,1-4H3
InChIKeyKEGLTJKVJCPERV-UHFFFAOYSA-N
XLogP3.24
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.24
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

3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol
CID 113424897
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
2-(ethylamino)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66172270
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol?
The IUPAC name of 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol (CID 80832645) is 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol is CCNc1cccc(NCC(C)(O)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol?
The InChIKey is KEGLTJKVJCPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-16-12-7-6-8-13(14(12)18(20)21)17-10-15(4,19)9-11(2)3/h6-8,11,16-17,19H,5,9-10H2,1-4H3.
What are the key properties of 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol?
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol has a molecular weight of 295.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 80832645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).