(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine

C12H21N — CID 156510060

IUPAC(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine
SMILESCC1CC(C)(C)/C=C\C(C)(C)/C=N\1
InChIInChI=1S/C12H21N/c1-10-8-11(2,3)6-7-12(4,5)9-13-10/h6-7,9-10H,8H2,1-5H3/b7-6-,13-9-
InChIKeyNJRXBTSFWPGINZ-CGHGUHIJSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds

About (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine

(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine (PubChem CID 156510060) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine.

Molecular Properties

Compound Name(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine
PubChem CID156510060
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine
SMILESCC1CC(C)(C)/C=C\C(C)(C)/C=N\1
InChIInChI=1S/C12H21N/c1-10-8-11(2,3)6-7-12(4,5)9-13-10/h6-7,9-10H,8H2,1-5H3/b7-6-,13-9-
InChIKeyNJRXBTSFWPGINZ-CGHGUHIJSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine?
The IUPAC name of (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine (CID 156510060) is (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine.
What is the SMILES notation for (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine?
The canonical SMILES for (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine is CC1CC(C)(C)/C=C\C(C)(C)/C=N\1.
What is the InChIKey of (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine?
The InChIKey is NJRXBTSFWPGINZ-CGHGUHIJSA-N. The full InChI is InChI=1S/C12H21N/c1-10-8-11(2,3)6-7-12(4,5)9-13-10/h6-7,9-10H,8H2,1-5H3/b7-6-,13-9-.
What are the key properties of (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine?
(5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine has a molecular weight of 179.31 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,4,4,7,7-pentamethyl-2,3-dihydroazocine is sourced from PubChem (CID 156510060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).