tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate

C19H30N2O3 — CID 113429318

IUPACtert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
SMILESCc1ccc(O)c2c1C(C)CC2NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-12-7-8-15(22)17-14(11-13(2)16(12)17)20-9-10-21(6)18(23)24-19(3,4)5/h7-8,13-14,20,22H,9-11H2,1-6H3
InChIKeyZIDHSIJMJGIPAT-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate (PubChem CID 113429318) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
PubChem CID113429318
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
SMILESCc1ccc(O)c2c1C(C)CC2NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-12-7-8-15(22)17-14(11-13(2)16(12)17)20-9-10-21(6)18(23)24-19(3,4)5/h7-8,13-14,20,22H,9-11H2,1-6H3
InChIKeyZIDHSIJMJGIPAT-UHFFFAOYSA-N
XLogP3.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate (CID 113429318) is tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate is Cc1ccc(O)c2c1C(C)CC2NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate?
The InChIKey is ZIDHSIJMJGIPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-12-7-8-15(22)17-14(11-13(2)16(12)17)20-9-10-21(6)18(23)24-19(3,4)5/h7-8,13-14,20,22H,9-11H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate has a molecular weight of 334.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 113429318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).