2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol

C23H31NO3 — CID 90984963

IUPAC2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
SMILESCCCC1CC(O)CC(c2ccc(N)c(Cc3ccc(OCC)cc3)c2)O1
InChIInChI=1S/C23H31NO3/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2/h6-11,13,19,21,23,25H,3-5,12,14-15,24H2,1-2H3
InChIKeyBWJTUXKLYSUHLD-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol

2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol (PubChem CID 90984963) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol.

Molecular Properties

Compound Name2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
PubChem CID90984963
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
SMILESCCCC1CC(O)CC(c2ccc(N)c(Cc3ccc(OCC)cc3)c2)O1
InChIInChI=1S/C23H31NO3/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2/h6-11,13,19,21,23,25H,3-5,12,14-15,24H2,1-2H3
InChIKeyBWJTUXKLYSUHLD-UHFFFAOYSA-N
XLogP4.64
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 89087652
(2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959181
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
methyl (2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]-2-methylpyrrolidine-2-carboxylate
CID 143959175
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol?
The IUPAC name of 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol (CID 90984963) is 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol.
What is the SMILES notation for 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol?
The canonical SMILES for 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol is CCCC1CC(O)CC(c2ccc(N)c(Cc3ccc(OCC)cc3)c2)O1.
What is the InChIKey of 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol?
The InChIKey is BWJTUXKLYSUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-5-21-14-19(25)15-23(27-21)17-8-11-22(24)18(13-17)12-16-6-9-20(10-7-16)26-4-2/h6-11,13,19,21,23,25H,3-5,12,14-15,24H2,1-2H3.
What are the key properties of 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol?
2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol has a molecular weight of 369.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol is sourced from PubChem (CID 90984963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).