3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide

C12H16N2O2 — CID 107148972

IUPAC3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
SMILESNC(=O)CCNC1COCc2ccccc21
InChIInChI=1S/C12H16N2O2/c13-12(15)5-6-14-11-8-16-7-9-3-1-2-4-10(9)11/h1-4,11,14H,5-8H2,(H2,13,15)
InChIKeyBHROCGYNQGJUGY-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.72
Rot. Bonds4

About 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide

3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide (PubChem CID 107148972) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
PubChem CID107148972
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
SMILESNC(=O)CCNC1COCc2ccccc21
InChIInChI=1S/C12H16N2O2/c13-12(15)5-6-14-11-8-16-7-9-3-1-2-4-10(9)11/h1-4,11,14H,5-8H2,(H2,13,15)
InChIKeyBHROCGYNQGJUGY-UHFFFAOYSA-N
XLogP0.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylpropan-1-one
CID 107149638
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
N-cyclopropyl-2-(3,4-dihydro-1H-isochromen-4-ylamino)acetamide
CID 107148977
2-[(3,4-dihydro-1H-isochromen-4-ylamino)methyl]cyclopentan-1-ol
CID 107149446
2-(3,4-dihydro-1H-isochromen-4-ylamino)-N-ethyl-N-methylacetamide
CID 114132346
2-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylethanone
CID 107149625
N-[3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148871
N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148772
N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149303
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148812
1-(3,4-dihydro-1H-isochromen-4-ylamino)-3-ethylpentan-2-ol
CID 106284691

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide (CID 107148972) is 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide is NC(=O)CCNC1COCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide?
The InChIKey is BHROCGYNQGJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-12(15)5-6-14-11-8-16-7-9-3-1-2-4-10(9)11/h1-4,11,14H,5-8H2,(H2,13,15).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide?
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide has a molecular weight of 220.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide is sourced from PubChem (CID 107148972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).