2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one

C13H18N2O2 — CID 62476291

IUPAC2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O2/c1-17-7-6-12(14)13(16)15-8-10-4-2-3-5-11(10)9-15/h2-5,12H,6-9,14H2,1H3
InChIKeySPRMAQRAHJFXAU-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.89
Rot. Bonds4

About 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one

2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one (PubChem CID 62476291) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
PubChem CID62476291
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H18N2O2/c1-17-7-6-12(14)13(16)15-8-10-4-2-3-5-11(10)9-15/h2-5,12H,6-9,14H2,1H3
InChIKeySPRMAQRAHJFXAU-UHFFFAOYSA-N
XLogP0.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
(3R)-2-(2-amino-4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62473947
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 62473038
(2S)-2-amino-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-4-methylpentan-1-one
CID 119768955
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647685
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103533201
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
2-amino-4-methoxy-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 62473760
cyclohexyl 4-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 69185769
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one (CID 62476291) is 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one is COCCC(N)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one?
The InChIKey is SPRMAQRAHJFXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-7-6-12(14)13(16)15-8-10-4-2-3-5-11(10)9-15/h2-5,12H,6-9,14H2,1H3.
What are the key properties of 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one?
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one has a molecular weight of 234.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,3-dihydroisoindol-2-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 62476291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).