N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C16H16N2O2 — CID 60983878

IUPACN-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNc1ccccc1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H16N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-8,15H,9-10,17H2,(H,18,19)
InChIKeyWWJREISFWGRNFD-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.52
Rot. Bonds2

About N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 60983878) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID60983878
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESNc1ccccc1NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H16N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-8,15H,9-10,17H2,(H,18,19)
InChIKeyWWJREISFWGRNFD-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
N-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 107301314
N-(2-aminophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 43600014
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 60983878) is N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is Nc1ccccc1NC(=O)C1OCCc2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is WWJREISFWGRNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-13-7-3-4-8-14(13)18-16(19)15-12-6-2-1-5-11(12)9-10-20-15/h1-8,15H,9-10,17H2,(H,18,19).
What are the key properties of N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 60983878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).