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

C24H41N — CID 67777769

IUPACN-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12
InChIInChI=1S/C24H41N/c1-7-25(8-2)17-23(5)14-9-15-24(6)21-12-10-19(18(3)4)16-20(21)11-13-22(23)24/h11,16,18,21-22H,7-10,12-15,17H2,1-6H3/t21-,22-,23-,24+/m0/s1
InChIKeyPFDOPJKAWZKODU-NEWJYFPISA-N
MW343.60 g/mol
LogP6.46
Rot. Bonds5

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

N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine (PubChem CID 67777769) has the molecular formula C24H41N and a molecular weight of 343.60 g/mol. Its IUPAC name is N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine
PubChem CID67777769
Molecular FormulaC24H41N
Molecular Weight343.60 g/mol
Exact Mass343.32
IUPAC NameN-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12
InChIInChI=1S/C24H41N/c1-7-25(8-2)17-23(5)14-9-15-24(6)21-12-10-19(18(3)4)16-20(21)11-13-22(23)24/h11,16,18,21-22H,7-10,12-15,17H2,1-6H3/t21-,22-,23-,24+/m0/s1
InChIKeyPFDOPJKAWZKODU-NEWJYFPISA-N
XLogP6.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine (CID 67777769) is N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine is CCN(CC)C[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12.
What is the InChIKey of N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine?
The InChIKey is PFDOPJKAWZKODU-NEWJYFPISA-N. The full InChI is InChI=1S/C24H41N/c1-7-25(8-2)17-23(5)14-9-15-24(6)21-12-10-19(18(3)4)16-20(21)11-13-22(23)24/h11,16,18,21-22H,7-10,12-15,17H2,1-6H3/t21-,22-,23-,24+/m0/s1.
What are the key properties of N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine?
N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine has a molecular weight of 343.60 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 67777769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).