1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone

C17H17ClN2O4 — CID 133473129

IUPAC1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(C)(O)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-11(21)12-6-7-15(16(8-12)20(23)24)19-10-17(2,22)13-4-3-5-14(18)9-13/h3-9,19,22H,10H2,1-2H3
InChIKeyYLAQNEJUGHPOAF-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone

1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone (PubChem CID 133473129) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
PubChem CID133473129
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NCC(C)(O)c2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O4/c1-11(21)12-6-7-15(16(8-12)20(23)24)19-10-17(2,22)13-4-3-5-14(18)9-13/h3-9,19,22H,10H2,1-2H3
InChIKeyYLAQNEJUGHPOAF-UHFFFAOYSA-N
XLogP3.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.77
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-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
2-(3-chlorophenyl)-1-[2-(difluoromethoxy)-4-nitroanilino]propan-2-ol
CID 133473075
2-(3-chlorophenyl)-1-[(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133473068
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-(3-chlorophenyl)-1-[(5-nitroquinolin-6-yl)amino]propan-2-ol
CID 133473017
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
N-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 129398707
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone (CID 133473129) is 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NCC(C)(O)c2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is YLAQNEJUGHPOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-11(21)12-6-7-15(16(8-12)20(23)24)19-10-17(2,22)13-4-3-5-14(18)9-13/h3-9,19,22H,10H2,1-2H3.
What are the key properties of 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 348.79 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133473129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).