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

C18H24ClNO2S — CID 42682273

IUPAC1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2S/c1-3-14(2)20(10-15-8-9-23-13-15)11-17(21)12-22-18-6-4-16(19)5-7-18/h4-9,13-14,17,21H,3,10-12H2,1-2H3
InChIKeySFCCMILXRNEZJW-UHFFFAOYSA-N
MW353.92 g/mol
LogP4.44
Rot. Bonds9

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

1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 42682273) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID42682273
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO2S/c1-3-14(2)20(10-15-8-9-23-13-15)11-17(21)12-22-18-6-4-16(19)5-7-18/h4-9,13-14,17,21H,3,10-12H2,1-2H3
InChIKeySFCCMILXRNEZJW-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 42682271
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 46007278
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007292
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 24717348
(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93163770
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
1-(4-chlorophenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840500
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol (CID 42682273) is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol is CCC(C)N(Cc1ccsc1)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is SFCCMILXRNEZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2S/c1-3-14(2)20(10-15-8-9-23-13-15)11-17(21)12-22-18-6-4-16(19)5-7-18/h4-9,13-14,17,21H,3,10-12H2,1-2H3.
What are the key properties of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol?
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 353.92 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 42682273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).