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

C16H23Cl2NO — CID 67689306

IUPAC(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
SMILESCl.NCC[C@]12CCCC[C@@]1(O)CCc1ccc(Cl)cc12
InChIInChI=1S/C16H22ClNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m0./s1
InChIKeyOYIPWSSLHZNEHY-IDVLALEDSA-N
MW316.27 g/mol
LogP3.60
Rot. Bonds2

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

(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride (PubChem CID 67689306) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride.

Molecular Properties

Compound Name(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
PubChem CID67689306
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC Name(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride
SMILESCl.NCC[C@]12CCCC[C@@]1(O)CCc1ccc(Cl)cc12
InChIInChI=1S/C16H22ClNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m0./s1
InChIKeyOYIPWSSLHZNEHY-IDVLALEDSA-N
XLogP3.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.60
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)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The IUPAC name of (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride (CID 67689306) is (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride.
What is the SMILES notation for (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The canonical SMILES for (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride is Cl.NCC[C@]12CCCC[C@@]1(O)CCc1ccc(Cl)cc12.
What is the InChIKey of (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
The InChIKey is OYIPWSSLHZNEHY-IDVLALEDSA-N. The full InChI is InChI=1S/C16H22ClNO.ClH/c17-13-4-3-12-5-8-16(19)7-2-1-6-15(16,9-10-18)14(12)11-13;/h3-4,11,19H,1-2,5-10,18H2;1H/t15-,16+;/m0./s1.
What are the key properties of (4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride?
(4bS,8aR)-4b-(2-aminoethyl)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride has a molecular weight of 316.27 g/mol, XLogP of 3.60, 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)-3-chloro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol;hydrochloride is sourced from PubChem (CID 67689306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).