1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine

C24H39N3O — CID 169208822

IUPAC1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCCC12CCCCC1C(N(C)C)Cc1cc(N3CC(N(C)C)C3)c(OC)cc12
InChIInChI=1S/C24H39N3O/c1-7-24-11-9-8-10-19(24)21(26(4)5)12-17-13-22(23(28-6)14-20(17)24)27-15-18(16-27)25(2)3/h13-14,18-19,21H,7-12,15-16H2,1-6H3
InChIKeyBUJWITVCICKQGE-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.77
Rot. Bonds5

About 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine

1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine (PubChem CID 169208822) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine
PubChem CID169208822
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine
SMILESCCC12CCCCC1C(N(C)C)Cc1cc(N3CC(N(C)C)C3)c(OC)cc12
InChIInChI=1S/C24H39N3O/c1-7-24-11-9-8-10-19(24)21(26(4)5)12-17-13-22(23(28-6)14-20(17)24)27-15-18(16-27)25(2)3/h13-14,18-19,21H,7-12,15-16H2,1-6H3
InChIKeyBUJWITVCICKQGE-UHFFFAOYSA-N
XLogP3.77
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine (CID 169208822) is 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine is CCC12CCCCC1C(N(C)C)Cc1cc(N3CC(N(C)C)C3)c(OC)cc12.
What is the InChIKey of 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine?
The InChIKey is BUJWITVCICKQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-7-24-11-9-8-10-19(24)21(26(4)5)12-17-13-22(23(28-6)14-20(17)24)27-15-18(16-27)25(2)3/h13-14,18-19,21H,7-12,15-16H2,1-6H3.
What are the key properties of 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine?
1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine has a molecular weight of 385.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 169208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).