1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

C18H20ClNO2 — CID 22074625

IUPAC1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C18H20ClNO2/c19-14-6-3-5-13(10-14)17(22)11-20-18-15-7-2-1-4-12(15)8-9-16(18)21/h3,5-6,8-10,17,20-22H,1-2,4,7,11H2
InChIKeyVHCCAMFFSHUTPT-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.07
Rot. Bonds4

About 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 22074625) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID22074625
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C18H20ClNO2/c19-14-6-3-5-13(10-14)17(22)11-20-18-15-7-2-1-4-12(15)8-9-16(18)21/h3,5-6,8-10,17,20-22H,1-2,4,7,11H2
InChIKeyVHCCAMFFSHUTPT-UHFFFAOYSA-N
XLogP4.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 22074625) is 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1NCC(O)c1cccc(Cl)c1)CCCC2.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is VHCCAMFFSHUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-14-6-3-5-13(10-14)17(22)11-20-18-15-7-2-1-4-12(15)8-9-16(18)21/h3,5-6,8-10,17,20-22H,1-2,4,7,11H2.
What are the key properties of 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 317.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 22074625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).