1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C23H33ClN2O3 — CID 45230970

IUPAC1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2cccc(Cl)c2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C23H33ClN2O3/c1-17(2)26(3)15-21(27)16-29-22-9-8-19(13-23(22)28-4)14-25-11-10-18-6-5-7-20(24)12-18/h5-9,12-13,17,21,25,27H,10-11,14-16H2,1-4H3
InChIKeyPNQUSCBWNRLACX-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.76
Rot. Bonds12

About 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45230970) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45230970
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCc2cccc(Cl)c2)ccc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C23H33ClN2O3/c1-17(2)26(3)15-21(27)16-29-22-9-8-19(13-23(22)28-4)14-25-11-10-18-6-5-7-20(24)12-18/h5-9,12-13,17,21,25,27H,10-11,14-16H2,1-4H3
InChIKeyPNQUSCBWNRLACX-UHFFFAOYSA-N
XLogP3.76
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42474053
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45198212
1-[4-[(1H-indol-4-ylmethylamino)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45201825
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
2-(3-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367883
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45230970) is 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CNCCc2cccc(Cl)c2)ccc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is PNQUSCBWNRLACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-17(2)26(3)15-21(27)16-29-22-9-8-19(13-23(22)28-4)14-25-11-10-18-6-5-7-20(24)12-18/h5-9,12-13,17,21,25,27H,10-11,14-16H2,1-4H3.
What are the key properties of 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 420.98 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45230970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).