N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine

C34H43NO — CID 92524788

IUPACN-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@]21C
InChIInChI=1S/C34H43NO/c1-25(2)28-13-17-31-29(21-28)14-18-32-33(3,19-8-20-34(31,32)4)24-35-22-26-11-15-30(16-12-26)36-23-27-9-6-5-7-10-27/h5-7,9-13,15-17,21,25,32,35H,8,14,18-20,22-24H2,1-4H3/t32-,33+,34-/m1/s1
InChIKeyYOOHGKDQFVKYOV-OUYGKKDFSA-N
MW481.72 g/mol
LogP8.19
Rot. Bonds8

About N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine

N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine (PubChem CID 92524788) has the molecular formula C34H43NO and a molecular weight of 481.72 g/mol. Its IUPAC name is N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine
PubChem CID92524788
Molecular FormulaC34H43NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC NameN-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@]21C
InChIInChI=1S/C34H43NO/c1-25(2)28-13-17-31-29(21-28)14-18-32-33(3,19-8-20-34(31,32)4)24-35-22-26-11-15-30(16-12-26)36-23-27-9-6-5-7-10-27/h5-7,9-13,15-17,21,25,32,35H,8,14,18-20,22-24H2,1-4H3/t32-,33+,34-/m1/s1
InChIKeyYOOHGKDQFVKYOV-OUYGKKDFSA-N
XLogP8.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine?
The IUPAC name of N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine (CID 92524788) is N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine.
What is the SMILES notation for N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine?
The canonical SMILES for N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine is CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine?
The InChIKey is YOOHGKDQFVKYOV-OUYGKKDFSA-N. The full InChI is InChI=1S/C34H43NO/c1-25(2)28-13-17-31-29(21-28)14-18-32-33(3,19-8-20-34(31,32)4)24-35-22-26-11-15-30(16-12-26)36-23-27-9-6-5-7-10-27/h5-7,9-13,15-17,21,25,32,35H,8,14,18-20,22-24H2,1-4H3/t32-,33+,34-/m1/s1.
What are the key properties of N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine?
N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine has a molecular weight of 481.72 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-phenylmethoxyphenyl)methanamine is sourced from PubChem (CID 92524788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).