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

C21H28ClNO3 — CID 42682308

IUPAC1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCOc1cccc(CN(CC(C)C)CC(O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H28ClNO3/c1-16(2)12-23(13-17-5-4-6-21(11-17)25-3)14-19(24)15-26-20-9-7-18(22)8-10-20/h4-11,16,19,24H,12-15H2,1-3H3
InChIKeyQKNQGQWGVUTNJZ-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.25
Rot. Bonds10

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

1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 42682308) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID42682308
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCOc1cccc(CN(CC(C)C)CC(O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H28ClNO3/c1-16(2)12-23(13-17-5-4-6-21(11-17)25-3)14-19(24)15-26-20-9-7-18(22)8-10-20/h4-11,16,19,24H,12-15H2,1-3H3
InChIKeyQKNQGQWGVUTNJZ-UHFFFAOYSA-N
XLogP4.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 46007278
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol (CID 42682308) is 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol is COc1cccc(CN(CC(C)C)CC(O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is QKNQGQWGVUTNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-16(2)12-23(13-17-5-4-6-21(11-17)25-3)14-19(24)15-26-20-9-7-18(22)8-10-20/h4-11,16,19,24H,12-15H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol?
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 377.91 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 42682308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).