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

C27H36ClN — CID 178183415

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCc3ccc(Cl)cc3)CCC[C@]21C
InChIInChI=1S/C27H36ClN/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-29-17-20-6-10-23(28)11-7-20/h6-8,10-12,16,19,25,29H,5,9,13-15,17-18H2,1-4H3/t25-,26-,27+/m0/s1
InChIKeyUNWILNPMWPLQOP-GMQQYTKMSA-N
MW410.05 g/mol
LogP7.26
Rot. Bonds5

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

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine (PubChem CID 178183415) has the molecular formula C27H36ClN and a molecular weight of 410.05 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine
PubChem CID178183415
Molecular FormulaC27H36ClN
Molecular Weight410.05 g/mol
Exact Mass409.25
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCc3ccc(Cl)cc3)CCC[C@]21C
InChIInChI=1S/C27H36ClN/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-29-17-20-6-10-23(28)11-7-20/h6-8,10-12,16,19,25,29H,5,9,13-15,17-18H2,1-4H3/t25-,26-,27+/m0/s1
InChIKeyUNWILNPMWPLQOP-GMQQYTKMSA-N
XLogP7.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.05
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine (CID 178183415) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCc3ccc(Cl)cc3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine?
The InChIKey is UNWILNPMWPLQOP-GMQQYTKMSA-N. The full InChI is InChI=1S/C27H36ClN/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-29-17-20-6-10-23(28)11-7-20/h6-8,10-12,16,19,25,29H,5,9,13-15,17-18H2,1-4H3/t25-,26-,27+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine has a molecular weight of 410.05 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-chlorophenyl)methanamine is sourced from PubChem (CID 178183415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).