(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

C14H21NO2S — CID 93162562

IUPAC(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCC)Cc1ccsc1
InChIInChI=1S/C14H21NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h2,5,8,12,14,16H,3,6-7,9-11H2,1H3/t14-/m0/s1
InChIKeyXPDHCZIGNBNPCT-AWEZNQCLSA-N
MW267.39 g/mol
LogP1.97
Rot. Bonds9

About (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93162562) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93162562
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCC)Cc1ccsc1
InChIInChI=1S/C14H21NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h2,5,8,12,14,16H,3,6-7,9-11H2,1H3/t14-/m0/s1
InChIKeyXPDHCZIGNBNPCT-AWEZNQCLSA-N
XLogP1.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713676
1-phenylmethoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713472
(2R)-1-(furan-2-ylmethoxy)-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93162553
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
1-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713733
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210
(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93162458
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
3-(prop-2-ynoxymethyl)thiophene
CID 134859013
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93162562) is (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(CCC)Cc1ccsc1.
What is the InChIKey of (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is XPDHCZIGNBNPCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h2,5,8,12,14,16H,3,6-7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 267.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).