3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride

C22H31Cl2N3O — CID 120612872

IUPAC3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride
SMILESCC(C)CCN1Cc2cccc(NC(=O)CCc3ccccc3N)c2C1.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-16(2)12-13-25-14-18-7-5-9-21(19(18)15-25)24-22(26)11-10-17-6-3-4-8-20(17)23;;/h3-9,16H,10-15,23H2,1-2H3,(H,24,26);2*1H
InChIKeyOLDPMKFKOCSKJC-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.05
Rot. Bonds7

About 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride (PubChem CID 120612872) has the molecular formula C22H31Cl2N3O and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride
PubChem CID120612872
Molecular FormulaC22H31Cl2N3O
Molecular Weight424.42 g/mol
Exact Mass423.18
IUPAC Name3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride
SMILESCC(C)CCN1Cc2cccc(NC(=O)CCc3ccccc3N)c2C1.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-16(2)12-13-25-14-18-7-5-9-21(19(18)15-25)24-22(26)11-10-17-6-3-4-8-20(17)23;;/h3-9,16H,10-15,23H2,1-2H3,(H,24,26);2*1H
InChIKeyOLDPMKFKOCSKJC-UHFFFAOYSA-N
XLogP5.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.05
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

4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide
CID 119872415
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]acetamide;dihydrochloride
CID 119872418
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 119872419
N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]-2-pyrrolidin-2-ylacetamide
CID 119872427
N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]piperidine-4-carboxamide
CID 119872395
2-(4-aminophenyl)-N-(2-propyl-1,3-dihydroisoindol-4-yl)acetamide
CID 119869989
3-(2-aminophenyl)-N-(2-propan-2-yloxyphenyl)propanamide;hydrochloride
CID 120608791
N-(2-aminophenyl)-3-(1,3-dihydroisoindol-2-yl)propanamide
CID 62206919
3-(2-aminophenyl)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]propanamide;dihydrochloride
CID 120612614
2-[2-oxo-2-[(2-propyl-1,3-dihydroisoindol-4-yl)amino]ethoxy]-N-(2-propyl-1,3-dihydroisoindol-4-yl)acetamide
CID 166186487
2-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272931
3-(2-aminophenyl)-N-(3-bromo-2-hydroxyphenyl)propanamide
CID 107273305

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride (CID 120612872) is 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride is CC(C)CCN1Cc2cccc(NC(=O)CCc3ccccc3N)c2C1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride?
The InChIKey is OLDPMKFKOCSKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.2ClH/c1-16(2)12-13-25-14-18-7-5-9-21(19(18)15-25)24-22(26)11-10-17-6-3-4-8-20(17)23;;/h3-9,16H,10-15,23H2,1-2H3,(H,24,26);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride has a molecular weight of 424.42 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]propanamide;dihydrochloride is sourced from PubChem (CID 120612872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).