2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride

C22H36ClNO — CID 118717307

IUPAC2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCO)CCC[C@]21C.Cl
InChIInChI=1S/C22H35NO.ClH/c1-16(2)17-6-8-19-18(14-17)7-9-20-21(3,15-23-12-13-24)10-5-11-22(19,20)4;/h6,8,14,16,20,23-24H,5,7,9-13,15H2,1-4H3;1H/t20-,21-,22+;/m0./s1
InChIKeyQRVZQNPOKIYCAK-DGOYXABZSA-N
MW365.99 g/mol
LogP4.82
Rot. Bonds5

About 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride

2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride (PubChem CID 118717307) has the molecular formula C22H36ClNO and a molecular weight of 365.99 g/mol. Its IUPAC name is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride
PubChem CID118717307
Molecular FormulaC22H36ClNO
Molecular Weight365.99 g/mol
Exact Mass365.25
IUPAC Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCO)CCC[C@]21C.Cl
InChIInChI=1S/C22H35NO.ClH/c1-16(2)17-6-8-19-18(14-17)7-9-20-21(3,15-23-12-13-24)10-5-11-22(19,20)4;/h6,8,14,16,20,23-24H,5,7,9-13,15H2,1-4H3;1H/t20-,21-,22+;/m0./s1
InChIKeyQRVZQNPOKIYCAK-DGOYXABZSA-N
XLogP4.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride (CID 118717307) is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCO)CCC[C@]21C.Cl.
What is the InChIKey of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride?
The InChIKey is QRVZQNPOKIYCAK-DGOYXABZSA-N. The full InChI is InChI=1S/C22H35NO.ClH/c1-16(2)17-6-8-19-18(14-17)7-9-20-21(3,15-23-12-13-24)10-5-11-22(19,20)4;/h6,8,14,16,20,23-24H,5,7,9-13,15H2,1-4H3;1H/t20-,21-,22+;/m0./s1.
What are the key properties of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride?
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride has a molecular weight of 365.99 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethanol;hydrochloride is sourced from PubChem (CID 118717307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).