4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide

C21H27N3O — CID 119872415

IUPAC4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide
SMILESCC(C)CCN1Cc2cccc(NC(=O)c3ccc(CN)cc3)c2C1
InChIInChI=1S/C21H27N3O/c1-15(2)10-11-24-13-18-4-3-5-20(19(18)14-24)23-21(25)17-8-6-16(12-22)7-9-17/h3-9,15H,10-14,22H2,1-2H3,(H,23,25)
InChIKeyIKQLQUWSDSGHSH-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.76
Rot. Bonds6

About 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide

4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide (PubChem CID 119872415) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide
PubChem CID119872415
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide
SMILESCC(C)CCN1Cc2cccc(NC(=O)c3ccc(CN)cc3)c2C1
InChIInChI=1S/C21H27N3O/c1-15(2)10-11-24-13-18-4-3-5-20(19(18)14-24)23-21(25)17-8-6-16(12-22)7-9-17/h3-9,15H,10-14,22H2,1-2H3,(H,23,25)
InChIKeyIKQLQUWSDSGHSH-UHFFFAOYSA-N
XLogP3.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide (CID 119872415) is 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide is CC(C)CCN1Cc2cccc(NC(=O)c3ccc(CN)cc3)c2C1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide?
The InChIKey is IKQLQUWSDSGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15(2)10-11-24-13-18-4-3-5-20(19(18)14-24)23-21(25)17-8-6-16(12-22)7-9-17/h3-9,15H,10-14,22H2,1-2H3,(H,23,25).
What are the key properties of 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide?
4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide has a molecular weight of 337.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide is sourced from PubChem (CID 119872415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).