1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol

C16H25NO2 — CID 163023254

IUPAC1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol
SMILESCNCC(O)c1ccc(O)c2c1CCCC(C)(C)C2
InChIInChI=1S/C16H25NO2/c1-16(2)8-4-5-11-12(15(19)10-17-3)6-7-14(18)13(11)9-16/h6-7,15,17-19H,4-5,8-10H2,1-3H3
InChIKeyCDLAQDQIKXFCDF-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.55
Rot. Bonds3

About 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol

1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol (PubChem CID 163023254) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol.

Molecular Properties

Compound Name1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol
PubChem CID163023254
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol
SMILESCNCC(O)c1ccc(O)c2c1CCCC(C)(C)C2
InChIInChI=1S/C16H25NO2/c1-16(2)8-4-5-11-12(15(19)10-17-3)6-7-14(18)13(11)9-16/h6-7,15,17-19H,4-5,8-10H2,1-3H3
InChIKeyCDLAQDQIKXFCDF-UHFFFAOYSA-N
XLogP2.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol?
The IUPAC name of 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol (CID 163023254) is 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol.
What is the SMILES notation for 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol?
The canonical SMILES for 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol is CNCC(O)c1ccc(O)c2c1CCCC(C)(C)C2.
What is the InChIKey of 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol?
The InChIKey is CDLAQDQIKXFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2)8-4-5-11-12(15(19)10-17-3)6-7-14(18)13(11)9-16/h6-7,15,17-19H,4-5,8-10H2,1-3H3.
What are the key properties of 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol?
1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol has a molecular weight of 263.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(methylamino)ethyl]-6,6-dimethyl-5,7,8,9-tetrahydrobenzo[7]annulen-4-ol is sourced from PubChem (CID 163023254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).