3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol

C15H25N3O3 — CID 62209172

IUPAC3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
SMILESCCNc1ccc(CN(CCCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-14-7-6-13(10-15(14)18(20)21)11-17(12(2)3)8-5-9-19/h6-7,10,12,16,19H,4-5,8-9,11H2,1-3H3
InChIKeyKQWHMNDYQPYOIO-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.62
Rot. Bonds9

About 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol

3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol (PubChem CID 62209172) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
PubChem CID62209172
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
SMILESCCNc1ccc(CN(CCCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-4-16-14-7-6-13(10-15(14)18(20)21)11-17(12(2)3)8-5-9-19/h6-7,10,12,16,19H,4-5,8-9,11H2,1-3H3
InChIKeyKQWHMNDYQPYOIO-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

3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
N-ethyl-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-2-nitroaniline
CID 81063031
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol (CID 62209172) is 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol is CCNc1ccc(CN(CCCO)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is KQWHMNDYQPYOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-16-14-7-6-13(10-15(14)18(20)21)11-17(12(2)3)8-5-9-19/h6-7,10,12,16,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol?
3-[[4-(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-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 62209172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).