(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C16H29NO3S — CID 93161343

IUPAC(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOCCCN(Cc1cccs1)C[C@H](O)COCC(C)C
InChIInChI=1S/C16H29NO3S/c1-14(2)12-20-13-15(18)10-17(7-5-8-19-3)11-16-6-4-9-21-16/h4,6,9,14-15,18H,5,7-8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyJQIOOBBHMLMASP-HNNXBMFYSA-N
MW315.48 g/mol
LogP2.62
Rot. Bonds12

About (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93161343) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93161343
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOCCCN(Cc1cccs1)C[C@H](O)COCC(C)C
InChIInChI=1S/C16H29NO3S/c1-14(2)12-20-13-15(18)10-17(7-5-8-19-3)11-16-6-4-9-21-16/h4,6,9,14-15,18H,5,7-8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyJQIOOBBHMLMASP-HNNXBMFYSA-N
XLogP2.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161338
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 24713399
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]hex-5-en-2-ol
CID 24713400
3-[2-methoxyethyl(thiophen-2-ylmethyl)amino]propane-1,2-diol
CID 46995993
(2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164499
1-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 46006985
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
(2R)-1-propan-2-yloxy-3-[propyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 93161359
1-[ethyl(thiophen-2-ylmethyl)amino]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991861
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
1-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 42682228
(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93163531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 93161343) is (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is COCCCN(Cc1cccs1)C[C@H](O)COCC(C)C.
What is the InChIKey of (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is JQIOOBBHMLMASP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-14(2)12-20-13-15(18)10-17(7-5-8-19-3)11-16-6-4-9-21-16/h4,6,9,14-15,18H,5,7-8,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 315.48 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93161343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).