1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol

C18H25NO2S — CID 42682271

IUPAC1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COc1ccccc1
InChIInChI=1S/C18H25NO2S/c1-3-15(2)19(11-16-9-10-22-14-16)12-17(20)13-21-18-7-5-4-6-8-18/h4-10,14-15,17,20H,3,11-13H2,1-2H3
InChIKeyMAPZNZMWFKTVOB-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.79
Rot. Bonds9

About 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol

1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol (PubChem CID 42682271) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
PubChem CID42682271
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COc1ccccc1
InChIInChI=1S/C18H25NO2S/c1-3-15(2)19(11-16-9-10-22-14-16)12-17(20)13-21-18-7-5-4-6-8-18/h4-10,14-15,17,20H,3,11-13H2,1-2H3
InChIKeyMAPZNZMWFKTVOB-UHFFFAOYSA-N
XLogP3.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 42682273
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007292
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732505
1-phenyl-3-[propan-2-yl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 42837065
1-[benzyl(butan-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713906
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
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
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 46007278

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol (CID 42682271) is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol is CCC(C)N(Cc1ccsc1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is MAPZNZMWFKTVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-3-15(2)19(11-16-9-10-22-14-16)12-17(20)13-21-18-7-5-4-6-8-18/h4-10,14-15,17,20H,3,11-13H2,1-2H3.
What are the key properties of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol?
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 319.47 g/mol, XLogP of 3.79, 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-phenoxypropan-2-ol is sourced from PubChem (CID 42682271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).