(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol

C12H21NOS — CID 103906407

IUPAC(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol
SMILESCC(C)CC(NC[C@H](C)O)c1cccs1
InChIInChI=1S/C12H21NOS/c1-9(2)7-11(13-8-10(3)14)12-5-4-6-15-12/h4-6,9-11,13-14H,7-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyXPQUHIGJOVKBMR-VUWPPUDQSA-N
MW227.37 g/mol
LogP2.81
Rot. Bonds6

About (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol

(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol (PubChem CID 103906407) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol
PubChem CID103906407
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol
SMILESCC(C)CC(NC[C@H](C)O)c1cccs1
InChIInChI=1S/C12H21NOS/c1-9(2)7-11(13-8-10(3)14)12-5-4-6-15-12/h4-6,9-11,13-14H,7-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyXPQUHIGJOVKBMR-VUWPPUDQSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 93082161
3-methyl-N-(2-methylsulfanylpropyl)-1-thiophen-2-ylbutan-1-amine
CID 115895478
N-methyl-2-[(3-methyl-1-thiophen-2-ylbutyl)amino]acetamide
CID 115706824
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
(3R)-3-[(3-methyl-1-thiophen-2-ylbutyl)amino]butan-1-ol
CID 103871621
1-(2-methylpropoxy)-3-(1-thiophen-2-ylpropylamino)propan-2-ol
CID 54964721
2-[2-[[(1R)-3-methyl-1-thiophen-2-ylbutyl]amino]-2-oxoethyl]sulfanylacetamide
CID 95596104
2,6-dimethyl-N-(1-thiophen-2-ylpropyl)heptan-4-amine
CID 63456212
1-(1-hydroxypropan-2-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 110901056
(2S)-1-[(3-methyl-1-pyridin-2-ylbutyl)amino]propan-2-ol
CID 103906509
4-(1-hydroxyethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 111438385
N-ethyl-4-methyl-1-thiophen-2-ylpentan-1-amine
CID 43490552

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol (CID 103906407) is (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol is CC(C)CC(NC[C@H](C)O)c1cccs1.
What is the InChIKey of (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol?
The InChIKey is XPQUHIGJOVKBMR-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21NOS/c1-9(2)7-11(13-8-10(3)14)12-5-4-6-15-12/h4-6,9-11,13-14H,7-8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol?
(2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol has a molecular weight of 227.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methyl-1-thiophen-2-ylbutyl)amino]propan-2-ol is sourced from PubChem (CID 103906407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).