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

C13H18N2O2 — CID 63733825

IUPACN-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC(CN)NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-9(8-14)15-13(16)12-11-5-3-2-4-10(11)6-7-17-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyVKQDCZFABHQPBX-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.76
Rot. Bonds3

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

N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 63733825) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID63733825
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC(CN)NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H18N2O2/c1-9(8-14)15-13(16)12-11-5-3-2-4-10(11)6-7-17-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16)
InChIKeyVKQDCZFABHQPBX-UHFFFAOYSA-N
XLogP0.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97245182
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 63733825) is N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is CC(CN)NC(=O)C1OCCc2ccccc21.
What is the InChIKey of N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is VKQDCZFABHQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(8-14)15-13(16)12-11-5-3-2-4-10(11)6-7-17-12/h2-5,9,12H,6-8,14H2,1H3,(H,15,16).
What are the key properties of N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 63733825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).