3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol

C15H25N3O3 — CID 107351214

IUPAC3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
SMILESCCNc1c(CN(CCCO)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-15-13(7-5-8-14(15)18(20)21)11-17(12(2)3)9-6-10-19/h5,7-8,12,16,19H,4,6,9-11H2,1-3H3
InChIKeyLIOUORAJXJTWHV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.62
Rot. Bonds9

About 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol

3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol (PubChem CID 107351214) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
PubChem CID107351214
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
SMILESCCNc1c(CN(CCCO)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-15-13(7-5-8-14(15)18(20)21)11-17(12(2)3)9-6-10-19/h5,7-8,12,16,19H,4,6,9-11H2,1-3H3
InChIKeyLIOUORAJXJTWHV-UHFFFAOYSA-N
XLogP2.62
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
CID 107351219
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol (CID 107351214) is 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol is CCNc1c(CN(CCCO)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is LIOUORAJXJTWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-16-15-13(7-5-8-14(15)18(20)21)11-17(12(2)3)9-6-10-19/h5,7-8,12,16,19H,4,6,9-11H2,1-3H3.
What are the key properties of 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 107351214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).