1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol

C21H28ClNO4 — CID 46006759

IUPAC1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1ccc(OC)cc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4/c1-25-13-3-12-23(14-17-4-8-20(26-2)9-5-17)15-19(24)16-27-21-10-6-18(22)7-11-21/h4-11,19,24H,3,12-16H2,1-2H3
InChIKeyALLRXFFZZKTAQS-UHFFFAOYSA-N
MW393.91 g/mol
LogP3.63
Rot. Bonds12

About 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol

1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (PubChem CID 46006759) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
PubChem CID46006759
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1ccc(OC)cc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4/c1-25-13-3-12-23(14-17-4-8-20(26-2)9-5-17)15-19(24)16-27-21-10-6-18(22)7-11-21/h4-11,19,24H,3,12-16H2,1-2H3
InChIKeyALLRXFFZZKTAQS-UHFFFAOYSA-N
XLogP3.63
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (CID 46006759) is 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is COCCCN(Cc1ccc(OC)cc1)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The InChIKey is ALLRXFFZZKTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-25-13-3-12-23(14-17-4-8-20(26-2)9-5-17)15-19(24)16-27-21-10-6-18(22)7-11-21/h4-11,19,24H,3,12-16H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol has a molecular weight of 393.91 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is sourced from PubChem (CID 46006759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).