(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone

C16H17NO — CID 91255786

IUPAC(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CC3=C(CCC=C3)C2)c1
InChIInChI=1S/C16H17NO/c1-12-5-4-8-13(9-12)16(18)17-10-14-6-2-3-7-15(14)11-17/h2,4-6,8-9H,3,7,10-11H2,1H3
InChIKeySKFMOJXQIHPJTH-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.10
Rot. Bonds1

About (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone

(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone (PubChem CID 91255786) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
PubChem CID91255786
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone
SMILESCc1cccc(C(=O)N2CC3=C(CCC=C3)C2)c1
InChIInChI=1S/C16H17NO/c1-12-5-4-8-13(9-12)16(18)17-10-14-6-2-3-7-15(14)11-17/h2,4-6,8-9H,3,7,10-11H2,1H3
InChIKeySKFMOJXQIHPJTH-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azocan-1-yl-(3-methylphenyl)methanone
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[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
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(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 63337612
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
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(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
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(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The IUPAC name of (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone (CID 91255786) is (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone is Cc1cccc(C(=O)N2CC3=C(CCC=C3)C2)c1.
What is the InChIKey of (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
The InChIKey is SKFMOJXQIHPJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12-5-4-8-13(9-12)16(18)17-10-14-6-2-3-7-15(14)11-17/h2,4-6,8-9H,3,7,10-11H2,1H3.
What are the key properties of (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone?
(3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone has a molecular weight of 239.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(1,3,4,5-tetrahydroisoindol-2-yl)methanone is sourced from PubChem (CID 91255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).