1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol

C14H23NO2S — CID 24713676

IUPAC1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
SMILESC=CCOCC(O)CN(CCC)Cc1ccsc1
InChIInChI=1S/C14H23NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h4-5,8,12,14,16H,2-3,6-7,9-11H2,1H3
InChIKeySQBCBWVQPMSIFA-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.52
Rot. Bonds10

About 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol

1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol (PubChem CID 24713676) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
PubChem CID24713676
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
SMILESC=CCOCC(O)CN(CCC)Cc1ccsc1
InChIInChI=1S/C14H23NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h4-5,8,12,14,16H,2-3,6-7,9-11H2,1H3
InChIKeySQBCBWVQPMSIFA-UHFFFAOYSA-N
XLogP2.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93162458
1-phenylmethoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713472
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162562
(2R)-1-(furan-2-ylmethoxy)-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93162553
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
1-[2-methylpropyl(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
CID 42682268
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol (CID 24713676) is 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol is C=CCOCC(O)CN(CCC)Cc1ccsc1.
What is the InChIKey of 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol?
The InChIKey is SQBCBWVQPMSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-6-15(9-13-5-8-18-12-13)10-14(16)11-17-7-4-2/h4-5,8,12,14,16H,2-3,6-7,9-11H2,1H3.
What are the key properties of 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol?
1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 24713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).