1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

C23H31ClN2O4 — CID 45230545

IUPAC1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)ccc1OCC(O)CN1CCOCC1
InChIInChI=1S/C23H31ClN2O4/c1-28-23-14-19(15-25-9-8-18-2-5-20(24)6-3-18)4-7-22(23)30-17-21(27)16-26-10-12-29-13-11-26/h2-7,14,21,25,27H,8-13,15-17H2,1H3
InChIKeyVCWNFTDKGCMVMI-UHFFFAOYSA-N
MW434.96 g/mol
LogP2.75
Rot. Bonds11

About 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 45230545) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID45230545
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)ccc1OCC(O)CN1CCOCC1
InChIInChI=1S/C23H31ClN2O4/c1-28-23-14-19(15-25-9-8-18-2-5-20(24)6-3-18)4-7-22(23)30-17-21(27)16-26-10-12-29-13-11-26/h2-7,14,21,25,27H,8-13,15-17H2,1H3
InChIKeyVCWNFTDKGCMVMI-UHFFFAOYSA-N
XLogP2.75
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
(2R)-1-[2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 26405119
(2S)-1-[2-methoxy-4-[(2-phenoxyethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29027193
(2R)-1-[4-[(cyclohexylmethylamino)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28872431
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
1-[2-methoxy-4-[[(2-methyl-2-morpholin-4-ylpropyl)amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183430
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol (CID 45230545) is 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol is COc1cc(CNCCc2ccc(Cl)cc2)ccc1OCC(O)CN1CCOCC1.
What is the InChIKey of 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is VCWNFTDKGCMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-28-23-14-19(15-25-9-8-18-2-5-20(24)6-3-18)4-7-22(23)30-17-21(27)16-26-10-12-29-13-11-26/h2-7,14,21,25,27H,8-13,15-17H2,1H3.
What are the key properties of 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 434.96 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45230545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).