1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol

C15H22INO — CID 70561868

IUPAC1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol
SMILESCNCc1cc2c(c(I)c1O)CCCCC2(C)C
InChIInChI=1S/C15H22INO/c1-15(2)7-5-4-6-11-12(15)8-10(9-17-3)14(18)13(11)16/h8,17-18H,4-7,9H2,1-3H3
InChIKeyPAATZGYVAXWXBZ-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.72
Rot. Bonds2

About 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol

1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol (PubChem CID 70561868) has the molecular formula C15H22INO and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol.

Molecular Properties

Compound Name1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol
PubChem CID70561868
Molecular FormulaC15H22INO
Molecular Weight359.25 g/mol
Exact Mass359.07
IUPAC Name1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol
SMILESCNCc1cc2c(c(I)c1O)CCCCC2(C)C
InChIInChI=1S/C15H22INO/c1-15(2)7-5-4-6-11-12(15)8-10(9-17-3)14(18)13(11)16/h8,17-18H,4-7,9H2,1-3H3
InChIKeyPAATZGYVAXWXBZ-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The IUPAC name of 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol (CID 70561868) is 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol.
What is the SMILES notation for 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The canonical SMILES for 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol is CNCc1cc2c(c(I)c1O)CCCCC2(C)C.
What is the InChIKey of 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The InChIKey is PAATZGYVAXWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO/c1-15(2)7-5-4-6-11-12(15)8-10(9-17-3)14(18)13(11)16/h8,17-18H,4-7,9H2,1-3H3.
What are the key properties of 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol has a molecular weight of 359.25 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5,5-dimethyl-3-(methylaminomethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-2-ol is sourced from PubChem (CID 70561868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).