(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

C15H25NO2S — CID 93162458

IUPAC(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccsc1)CC(C)C
InChIInChI=1S/C15H25NO2S/c1-4-6-18-11-15(17)10-16(8-13(2)3)9-14-5-7-19-12-14/h4-5,7,12-13,15,17H,1,6,8-11H2,2-3H3/t15-/m0/s1
InChIKeyXJKWEVHGJUKFEP-HNNXBMFYSA-N
MW283.44 g/mol
LogP2.77
Rot. Bonds10

About (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93162458) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93162458
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1ccsc1)CC(C)C
InChIInChI=1S/C15H25NO2S/c1-4-6-18-11-15(17)10-16(8-13(2)3)9-14-5-7-19-12-14/h4-5,7,12-13,15,17H,1,6,8-11H2,2-3H3/t15-/m0/s1
InChIKeyXJKWEVHGJUKFEP-HNNXBMFYSA-N
XLogP2.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.77
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

1-prop-2-enoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713676
1-[2-methylpropyl(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
CID 42682268
(2R)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93162445
1-(4-chlorophenoxy)-3-[2-methylpropyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 46007278
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162562
1-phenylmethoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713472
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161549
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
(2R)-1-(furan-2-ylmethoxy)-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 93162553

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93162458) is (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1ccsc1)CC(C)C.
What is the InChIKey of (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is XJKWEVHGJUKFEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-6-18-11-15(17)10-16(8-13(2)3)9-14-5-7-19-12-14/h4-5,7,12-13,15,17H,1,6,8-11H2,2-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 283.44 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93162458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).