7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine

C22H35N — CID 70992306

IUPAC7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine
SMILESCCCCC1CCC2C3CC/C(=N\C)C=C3C=CC2C1CCC
InChIInChI=1S/C22H35N/c1-4-6-8-16-9-12-22-20-14-11-18(23-3)15-17(20)10-13-21(22)19(16)7-5-2/h10,13,15-16,19-22H,4-9,11-12,14H2,1-3H3/b23-18+
InChIKeyUPPXCRXYDMLDQG-PTGBLXJZSA-N
MW313.53 g/mol
LogP6.21
Rot. Bonds5

About 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine

7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine (PubChem CID 70992306) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine.

Molecular Properties

Compound Name7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine
PubChem CID70992306
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine
SMILESCCCCC1CCC2C3CC/C(=N\C)C=C3C=CC2C1CCC
InChIInChI=1S/C22H35N/c1-4-6-8-16-9-12-22-20-14-11-18(23-3)15-17(20)10-13-21(22)19(16)7-5-2/h10,13,15-16,19-22H,4-9,11-12,14H2,1-3H3/b23-18+
InChIKeyUPPXCRXYDMLDQG-PTGBLXJZSA-N
XLogP6.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine?
The IUPAC name of 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine (CID 70992306) is 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine.
What is the SMILES notation for 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine?
The canonical SMILES for 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine is CCCCC1CCC2C3CC/C(=N\C)C=C3C=CC2C1CCC.
What is the InChIKey of 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine?
The InChIKey is UPPXCRXYDMLDQG-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H35N/c1-4-6-8-16-9-12-22-20-14-11-18(23-3)15-17(20)10-13-21(22)19(16)7-5-2/h10,13,15-16,19-22H,4-9,11-12,14H2,1-3H3/b23-18+.
What are the key properties of 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine?
7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine has a molecular weight of 313.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-methyl-8-propyl-4,4a,4b,5,6,7,8,8a-octahydro-3H-phenanthren-2-imine is sourced from PubChem (CID 70992306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).