1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine

C22H37N — CID 54327695

IUPAC1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine
SMILESCC(C)C1=CC2=CCC3[C@@](C)(CN(C)C)CCC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C22H37N/c1-16(2)17-8-10-19-18(14-17)9-11-20-21(3,15-23(5)6)12-7-13-22(19,20)4/h9,14,16,19-20H,7-8,10-13,15H2,1-6H3/t19-,20?,21-,22-/m1/s1
InChIKeySWCZHFMDKMZJNG-VTKXFCLISA-N
MW315.55 g/mol
LogP5.68
Rot. Bonds3

About 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine

1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine (PubChem CID 54327695) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine
PubChem CID54327695
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine
SMILESCC(C)C1=CC2=CCC3[C@@](C)(CN(C)C)CCC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C22H37N/c1-16(2)17-8-10-19-18(14-17)9-11-20-21(3,15-23(5)6)12-7-13-22(19,20)4/h9,14,16,19-20H,7-8,10-13,15H2,1-6H3/t19-,20?,21-,22-/m1/s1
InChIKeySWCZHFMDKMZJNG-VTKXFCLISA-N
XLogP5.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine (CID 54327695) is 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine is CC(C)C1=CC2=CCC3[C@@](C)(CN(C)C)CCC[C@]3(C)[C@@H]2CC1.
What is the InChIKey of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine?
The InChIKey is SWCZHFMDKMZJNG-VTKXFCLISA-N. The full InChI is InChI=1S/C22H37N/c1-16(2)17-8-10-19-18(14-17)9-11-20-21(3,15-23(5)6)12-7-13-22(19,20)4/h9,14,16,19-20H,7-8,10-13,15H2,1-6H3/t19-,20?,21-,22-/m1/s1.
What are the key properties of 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine?
1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine has a molecular weight of 315.55 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 54327695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).