(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol

C16H29NO3S — CID 93163531

IUPAC(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCOCCCN(Cc1ccc(C)s1)C[C@@H](O)COC(C)C
InChIInChI=1S/C16H29NO3S/c1-13(2)20-12-15(18)10-17(8-5-9-19-4)11-16-7-6-14(3)21-16/h6-7,13,15,18H,5,8-12H2,1-4H3/t15-/m1/s1
InChIKeyFVFGKOPULOBOSQ-OAHLLOKOSA-N
MW315.48 g/mol
LogP2.68
Rot. Bonds11

About (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol

(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93163531) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID93163531
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCOCCCN(Cc1ccc(C)s1)C[C@@H](O)COC(C)C
InChIInChI=1S/C16H29NO3S/c1-13(2)20-12-15(18)10-17(8-5-9-19-4)11-16-7-6-14(3)21-16/h6-7,13,15,18H,5,8-12H2,1-4H3/t15-/m1/s1
InChIKeyFVFGKOPULOBOSQ-OAHLLOKOSA-N
XLogP2.68
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.68
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-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713119
1-[2-methoxyethyl(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 61035306
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679
(1R)-2-[2-methoxyethyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163298
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161343
1-[bis(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 60635415
(2R)-1-[bis(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95357959
(2R)-1-propan-2-yloxy-3-[propyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 93161359
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24712861
(2R)-1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161184

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93163531) is (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol is COCCCN(Cc1ccc(C)s1)C[C@@H](O)COC(C)C.
What is the InChIKey of (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is FVFGKOPULOBOSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-13(2)20-12-15(18)10-17(8-5-9-19-4)11-16-7-6-14(3)21-16/h6-7,13,15,18H,5,8-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol?
(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 315.48 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93163531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).