1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone

C18H20N2O — CID 82164019

IUPAC1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(Cc1ccc(CN)cc1)C2
InChIInChI=1S/C18H20N2O/c1-13(21)16-6-7-17-11-20(12-18(17)8-16)10-15-4-2-14(9-19)3-5-15/h2-8H,9-12,19H2,1H3
InChIKeyCNJJGQFOQIAFBJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.86
Rot. Bonds4

About 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone

1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone (PubChem CID 82164019) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
PubChem CID82164019
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(Cc1ccc(CN)cc1)C2
InChIInChI=1S/C18H20N2O/c1-13(21)16-6-7-17-11-20(12-18(17)8-16)10-15-4-2-14(9-19)3-5-15/h2-8H,9-12,19H2,1H3
InChIKeyCNJJGQFOQIAFBJ-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
CID 54365740
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
CID 62206782
1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 154760471
1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 155273026
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
1-phenylethanone;phenylmethanamine
CID 174700909
N-benzyl-4-[[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]methyl]benzamide
CID 11268773
2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
CID 147678935

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone (CID 82164019) is 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CN(Cc1ccc(CN)cc1)C2.
What is the InChIKey of 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
The InChIKey is CNJJGQFOQIAFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(21)16-6-7-17-11-20(12-18(17)8-16)10-15-4-2-14(9-19)3-5-15/h2-8H,9-12,19H2,1H3.
What are the key properties of 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone?
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone has a molecular weight of 280.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone is sourced from PubChem (CID 82164019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).