2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol

C13H25NO — CID 123323436

IUPAC2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol
SMILESCC1CC(C)N(C)CC2CC(O)CCC12
InChIInChI=1S/C13H25NO/c1-9-6-10(2)14(3)8-11-7-12(15)4-5-13(9)11/h9-13,15H,4-8H2,1-3H3
InChIKeyAIUKDLWORIVNQY-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.12
Rot. Bonds

About 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol

2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol (PubChem CID 123323436) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol.

Molecular Properties

Compound Name2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol
PubChem CID123323436
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol
SMILESCC1CC(C)N(C)CC2CC(O)CCC12
InChIInChI=1S/C13H25NO/c1-9-6-10(2)14(3)8-11-7-12(15)4-5-13(9)11/h9-13,15H,4-8H2,1-3H3
InChIKeyAIUKDLWORIVNQY-UHFFFAOYSA-N
XLogP2.12
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol?
The IUPAC name of 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol (CID 123323436) is 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol.
What is the SMILES notation for 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol?
The canonical SMILES for 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol is CC1CC(C)N(C)CC2CC(O)CCC12.
What is the InChIKey of 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol?
The InChIKey is AIUKDLWORIVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-9-6-10(2)14(3)8-11-7-12(15)4-5-13(9)11/h9-13,15H,4-8H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol?
2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol has a molecular weight of 211.35 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]azepin-8-ol is sourced from PubChem (CID 123323436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).