[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol

C18H20N2O4 — CID 110009546

IUPAC[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol
SMILESCOc1cc(CNC2(CO)CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-24-17-10-13(6-7-16(17)20(22)23)11-19-18(12-21)9-8-14-4-2-3-5-15(14)18/h2-7,10,19,21H,8-9,11-12H2,1H3
InChIKeyZHKZYRDMRMMKKF-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.53
Rot. Bonds6

About [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol

[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol (PubChem CID 110009546) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol.

Molecular Properties

Compound Name[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol
PubChem CID110009546
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol
SMILESCOc1cc(CNC2(CO)CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-24-17-10-13(6-7-16(17)20(22)23)11-19-18(12-21)9-8-14-4-2-3-5-15(14)18/h2-7,10,19,21H,8-9,11-12H2,1H3
InChIKeyZHKZYRDMRMMKKF-UHFFFAOYSA-N
XLogP2.53
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.53
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-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
CID 97330814
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
[1-[(4-methoxy-3-nitrophenyl)methylamino]cyclobutyl]methanol
CID 115733413
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
2-[2,3-dihydro-1H-inden-1-yl-[(3-methoxy-4-nitrophenyl)methyl]amino]ethanol
CID 110009206
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol?
The IUPAC name of [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol (CID 110009546) is [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol.
What is the SMILES notation for [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol?
The canonical SMILES for [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol is COc1cc(CNC2(CO)CCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol?
The InChIKey is ZHKZYRDMRMMKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-17-10-13(6-7-16(17)20(22)23)11-19-18(12-21)9-8-14-4-2-3-5-15(14)18/h2-7,10,19,21H,8-9,11-12H2,1H3.
What are the key properties of [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol?
[1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol has a molecular weight of 328.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxy-4-nitrophenyl)methylamino]-2,3-dihydroinden-1-yl]methanol is sourced from PubChem (CID 110009546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).