(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C20H31NO — CID 138519662

IUPAC(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCN(Cc1ccc(OC)cc1)C1C[C@@H]2CC([C@H]1C)C2(C)C
InChIInChI=1S/C20H31NO/c1-6-21(13-15-7-9-17(22-5)10-8-15)19-12-16-11-18(14(19)2)20(16,3)4/h7-10,14,16,18-19H,6,11-13H2,1-5H3/t14-,16+,18?,19?/m1/s1
InChIKeyRPOCUXKSNMOVQI-QNKPJDFZSA-N
MW301.47 g/mol
LogP4.59
Rot. Bonds5

About (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 138519662) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID138519662
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCN(Cc1ccc(OC)cc1)C1C[C@@H]2CC([C@H]1C)C2(C)C
InChIInChI=1S/C20H31NO/c1-6-21(13-15-7-9-17(22-5)10-8-15)19-12-16-11-18(14(19)2)20(16,3)4/h7-10,14,16,18-19H,6,11-13H2,1-5H3/t14-,16+,18?,19?/m1/s1
InChIKeyRPOCUXKSNMOVQI-QNKPJDFZSA-N
XLogP4.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 138519662) is (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CCN(Cc1ccc(OC)cc1)C1C[C@@H]2CC([C@H]1C)C2(C)C.
What is the InChIKey of (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is RPOCUXKSNMOVQI-QNKPJDFZSA-N. The full InChI is InChI=1S/C20H31NO/c1-6-21(13-15-7-9-17(22-5)10-8-15)19-12-16-11-18(14(19)2)20(16,3)4/h7-10,14,16,18-19H,6,11-13H2,1-5H3/t14-,16+,18?,19?/m1/s1.
What are the key properties of (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 301.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-ethyl-N-[(4-methoxyphenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 138519662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).