(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

C16H21Cl2NO — CID 57278159

IUPAC(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESNCC[C@]12CCCC[C@@]1(O)CCc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C16H21Cl2NO/c17-11-9-13-12(14(18)10-11)3-6-16(20)5-2-1-4-15(13,16)7-8-19/h9-10,20H,1-8,19H2/t15-,16+/m0/s1
InChIKeyNPHQVUVIFPHVDL-JKSUJKDBSA-N
MW314.26 g/mol
LogP3.83
Rot. Bonds2

About (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (PubChem CID 57278159) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.

Molecular Properties

Compound Name(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
PubChem CID57278159
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESNCC[C@]12CCCC[C@@]1(O)CCc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C16H21Cl2NO/c17-11-9-13-12(14(18)10-11)3-6-16(20)5-2-1-4-15(13,16)7-8-19/h9-10,20H,1-8,19H2/t15-,16+/m0/s1
InChIKeyNPHQVUVIFPHVDL-JKSUJKDBSA-N
XLogP3.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The IUPAC name of (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (CID 57278159) is (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.
What is the SMILES notation for (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The canonical SMILES for (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is NCC[C@]12CCCC[C@@]1(O)CCc1c(Cl)cc(Cl)cc12.
What is the InChIKey of (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The InChIKey is NPHQVUVIFPHVDL-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-11-9-13-12(14(18)10-11)3-6-16(20)5-2-1-4-15(13,16)7-8-19/h9-10,20H,1-8,19H2/t15-,16+/m0/s1.
What are the key properties of (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
(4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol has a molecular weight of 314.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-(2-aminoethyl)-1,3-dichloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is sourced from PubChem (CID 57278159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).