N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride

C18H21ClN2O2 — CID 119041543

IUPACN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1OCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H20N2O2.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H
InChIKeyFOWHFFLYZJQJPP-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.54
Rot. Bonds4

About N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride

N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride (PubChem CID 119041543) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
PubChem CID119041543
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC NameN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1OCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H20N2O2.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H
InChIKeyFOWHFFLYZJQJPP-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride (CID 119041543) is N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride is Cl.NC(CNC(=O)C1OCCc2ccccc21)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride?
The InChIKey is FOWHFFLYZJQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride?
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 2.54, 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)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119041543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).