2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol

C19H22N2O4 — CID 110009206

IUPAC2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol
SMILESCOc1cc(CN(CCO)C2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-25-19-12-14(6-8-18(19)21(23)24)13-20(10-11-22)17-9-7-15-4-2-3-5-16(15)17/h2-6,8,12,17,22H,7,9-11,13H2,1H3
InChIKeyAATFXIQJILMFCT-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.09
Rot. Bonds7

About 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol

2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol (PubChem CID 110009206) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol
PubChem CID110009206
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol
SMILESCOc1cc(CN(CCO)C2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-25-19-12-14(6-8-18(19)21(23)24)13-20(10-11-22)17-9-7-15-4-2-3-5-16(15)17/h2-6,8,12,17,22H,7,9-11,13H2,1H3
InChIKeyAATFXIQJILMFCT-UHFFFAOYSA-N
XLogP3.09
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-[[2,3-dihydro-1H-inden-1-yl(2-hydroxyethyl)amino]methyl]benzamide
CID 166194548
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
N-[3-[[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]phenyl]acetamide
CID 111333629
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
2-[2-methylsulfonylethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethanol
CID 96547860
2-(3-methoxy-4-nitrophenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 48846540
[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol
CID 110009546
3-[2,3-dihydro-1H-inden-1-yl(3-methoxypropyl)amino]propan-1-ol
CID 111333716
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
2-[3-methylsulfonylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethanol
CID 111333650
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol (CID 110009206) is 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol is COc1cc(CN(CCO)C2CCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol?
The InChIKey is AATFXIQJILMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-25-19-12-14(6-8-18(19)21(23)24)13-20(10-11-22)17-9-7-15-4-2-3-5-16(15)17/h2-6,8,12,17,22H,7,9-11,13H2,1H3.
What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol?
2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol has a molecular weight of 342.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol is sourced from PubChem (CID 110009206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).