1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol

C18H24ClNO2S — CID 46007278

IUPAC1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
SMILESCC(C)CN(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2S/c1-14(2)9-20(10-15-7-8-23-13-15)11-17(21)12-22-18-5-3-16(19)4-6-18/h3-8,13-14,17,21H,9-12H2,1-2H3
InChIKeyTYKINCUGOYEAEL-UHFFFAOYSA-N
MW353.92 g/mol
LogP4.30
Rot. Bonds9

About 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol

1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol (PubChem CID 46007278) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
PubChem CID46007278
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Name1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
SMILESCC(C)CN(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2S/c1-14(2)9-20(10-15-7-8-23-13-15)11-17(21)12-22-18-5-3-16(19)4-6-18/h3-8,13-14,17,21H,9-12H2,1-2H3
InChIKeyTYKINCUGOYEAEL-UHFFFAOYSA-N
XLogP4.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 42682273
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93162458
1-[2-methylpropyl(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
CID 42682268
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 42682271
1-(4-chlorophenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840500
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol (CID 46007278) is 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol is CC(C)CN(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The InChIKey is TYKINCUGOYEAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2S/c1-14(2)9-20(10-15-7-8-23-13-15)11-17(21)12-22-18-5-3-16(19)4-6-18/h3-8,13-14,17,21H,9-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol?
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol has a molecular weight of 353.92 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 46007278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).