N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine

C23H34ClNO2 — CID 70356299

IUPACN-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine
SMILESCC(C)NC[C@@H](O[C@H]1C[C@H]2[C@@H]3CC[C@](C)([C@H]2O1)C3(C)C)c1ccccc1Cl
InChIInChI=1S/C23H34ClNO2/c1-14(2)25-13-19(15-8-6-7-9-18(15)24)26-20-12-16-17-10-11-23(5,21(16)27-20)22(17,3)4/h6-9,14,16-17,19-21,25H,10-13H2,1-5H3/t16-,17-,19+,20+,21-,23+/m0/s1
InChIKeyWNTSKFNNPQFVHO-CUBJBLNASA-N
MW391.98 g/mol
LogP5.58
Rot. Bonds6

About N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine

N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine (PubChem CID 70356299) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine
PubChem CID70356299
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC NameN-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine
SMILESCC(C)NC[C@@H](O[C@H]1C[C@H]2[C@@H]3CC[C@](C)([C@H]2O1)C3(C)C)c1ccccc1Cl
InChIInChI=1S/C23H34ClNO2/c1-14(2)25-13-19(15-8-6-7-9-18(15)24)26-20-12-16-17-10-11-23(5,21(16)27-20)22(17,3)4/h6-9,14,16-17,19-21,25H,10-13H2,1-5H3/t16-,17-,19+,20+,21-,23+/m0/s1
InChIKeyWNTSKFNNPQFVHO-CUBJBLNASA-N
XLogP5.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine?
The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine (CID 70356299) is N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine?
The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine is CC(C)NC[C@@H](O[C@H]1C[C@H]2[C@@H]3CC[C@](C)([C@H]2O1)C3(C)C)c1ccccc1Cl.
What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine?
The InChIKey is WNTSKFNNPQFVHO-CUBJBLNASA-N. The full InChI is InChI=1S/C23H34ClNO2/c1-14(2)25-13-19(15-8-6-7-9-18(15)24)26-20-12-16-17-10-11-23(5,21(16)27-20)22(17,3)4/h6-9,14,16-17,19-21,25H,10-13H2,1-5H3/t16-,17-,19+,20+,21-,23+/m0/s1.
What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine?
N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine has a molecular weight of 391.98 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chlorophenyl)-2-[[(1S,2S,4S,6S,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]ethyl]propan-2-amine is sourced from PubChem (CID 70356299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).