2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

C16H18ClNO — CID 106865859

IUPAC2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCc1ccc(Cn2cc3c(c2)C(O)CCC3)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-11-5-6-13(15(17)7-11)9-18-8-12-3-2-4-16(19)14(12)10-18/h5-8,10,16,19H,2-4,9H2,1H3
InChIKeyQNPJFUCTARLZNM-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.87
Rot. Bonds2

About 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol

2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 106865859) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID106865859
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCc1ccc(Cn2cc3c(c2)C(O)CCC3)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-11-5-6-13(15(17)7-11)9-18-8-12-3-2-4-16(19)14(12)10-18/h5-8,10,16,19H,2-4,9H2,1H3
InChIKeyQNPJFUCTARLZNM-UHFFFAOYSA-N
XLogP3.87
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol (CID 106865859) is 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is Cc1ccc(Cn2cc3c(c2)C(O)CCC3)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is QNPJFUCTARLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-11-5-6-13(15(17)7-11)9-18-8-12-3-2-4-16(19)14(12)10-18/h5-8,10,16,19H,2-4,9H2,1H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol?
2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 275.78 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 106865859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).