N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide

C19H22N2O2 — CID 154577864

IUPACN-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide
SMILESCC1(C(=O)NCC(N)c2ccccc2)OCCc2ccccc21
InChIInChI=1S/C19H22N2O2/c1-19(16-10-6-5-7-14(16)11-12-23-19)18(22)21-13-17(20)15-8-3-2-4-9-15/h2-10,17H,11-13,20H2,1H3,(H,21,22)
InChIKeyKNNUTBJKBCRBAB-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.29
Rot. Bonds4

About N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide

N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide (PubChem CID 154577864) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide
PubChem CID154577864
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC NameN-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide
SMILESCC1(C(=O)NCC(N)c2ccccc2)OCCc2ccccc21
InChIInChI=1S/C19H22N2O2/c1-19(16-10-6-5-7-14(16)11-12-23-19)18(22)21-13-17(20)15-8-3-2-4-9-15/h2-10,17H,11-13,20H2,1H3,(H,21,22)
InChIKeyKNNUTBJKBCRBAB-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide (CID 154577864) is N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide is CC1(C(=O)NCC(N)c2ccccc2)OCCc2ccccc21.
What is the InChIKey of N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide?
The InChIKey is KNNUTBJKBCRBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(16-10-6-5-7-14(16)11-12-23-19)18(22)21-13-17(20)15-8-3-2-4-9-15/h2-10,17H,11-13,20H2,1H3,(H,21,22).
What are the key properties of N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide?
N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-1-methyl-3,4-dihydroisochromene-1-carboxamide is sourced from PubChem (CID 154577864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).