N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline

C38H48N4O2 — CID 68729578

IUPACN-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline
SMILESCCN(C[C@@H]1CCCN1)c1cccc(Oc2ccccc2)c1.CCN(C[C@H]1CCCN1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/2C19H24N2O/c2*1-2-21(15-16-8-7-13-20-16)17-9-6-12-19(14-17)22-18-10-4-3-5-11-18/h2*3-6,9-12,14,16,20H,2,7-8,13,15H2,1H3/t2*16-/m10/s1
InChIKeyOINZNBGIARLBAU-RRHAQCGESA-N
MW592.83 g/mol
LogP8.11
Rot. Bonds12

About N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline

N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline (PubChem CID 68729578) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline
PubChem CID68729578
Molecular FormulaC38H48N4O2
Molecular Weight592.83 g/mol
Exact Mass592.38
IUPAC NameN-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline
SMILESCCN(C[C@@H]1CCCN1)c1cccc(Oc2ccccc2)c1.CCN(C[C@H]1CCCN1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/2C19H24N2O/c2*1-2-21(15-16-8-7-13-20-16)17-9-6-12-19(14-17)22-18-10-4-3-5-11-18/h2*3-6,9-12,14,16,20H,2,7-8,13,15H2,1H3/t2*16-/m10/s1
InChIKeyOINZNBGIARLBAU-RRHAQCGESA-N
XLogP8.11
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline?
The IUPAC name of N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline (CID 68729578) is N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline.
What is the SMILES notation for N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline?
The canonical SMILES for N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline is CCN(C[C@@H]1CCCN1)c1cccc(Oc2ccccc2)c1.CCN(C[C@H]1CCCN1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline?
The InChIKey is OINZNBGIARLBAU-RRHAQCGESA-N. The full InChI is InChI=1S/2C19H24N2O/c2*1-2-21(15-16-8-7-13-20-16)17-9-6-12-19(14-17)22-18-10-4-3-5-11-18/h2*3-6,9-12,14,16,20H,2,7-8,13,15H2,1H3/t2*16-/m10/s1.
What are the key properties of N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline?
N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline has a molecular weight of 592.83 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline;N-ethyl-3-phenoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]aniline is sourced from PubChem (CID 68729578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).