1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine

C21H35N — CID 67777710

IUPAC1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
SMILESCNC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12
InChIInChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19-,20-,21+/m0/s1
InChIKeyQSBYXTFLRZONKJ-XSDIEEQYSA-N
MW301.52 g/mol
LogP5.34
Rot. Bonds3

About 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine

1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine (PubChem CID 67777710) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
PubChem CID67777710
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine
SMILESCNC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12
InChIInChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19-,20-,21+/m0/s1
InChIKeyQSBYXTFLRZONKJ-XSDIEEQYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine (CID 67777710) is 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine is CNC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12.
What is the InChIKey of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
The InChIKey is QSBYXTFLRZONKJ-XSDIEEQYSA-N. The full InChI is InChI=1S/C21H35N/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4/h8,13,15,18-19,22H,6-7,9-12,14H2,1-5H3/t18-,19-,20-,21+/m0/s1.
What are the key properties of 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine?
1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine has a molecular weight of 301.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-N-methylmethanamine is sourced from PubChem (CID 67777710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).