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

C18H33NO2S — CID 93163679

IUPAC(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(CN(CCC(C)C)C[C@@H](O)COCC(C)C)s1
InChIInChI=1S/C18H33NO2S/c1-14(2)8-9-19(11-18-7-6-16(5)22-18)10-17(20)13-21-12-15(3)4/h6-7,14-15,17,20H,8-13H2,1-5H3/t17-/m1/s1
InChIKeyYRZLMLNCFPQWMO-QGZVFWFLSA-N
MW327.53 g/mol
LogP3.94
Rot. Bonds11

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

(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93163679) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93163679
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC Name(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(CN(CCC(C)C)C[C@@H](O)COCC(C)C)s1
InChIInChI=1S/C18H33NO2S/c1-14(2)8-9-19(11-18-7-6-16(5)22-18)10-17(20)13-21-12-15(3)4/h6-7,14-15,17,20H,8-13H2,1-5H3/t17-/m1/s1
InChIKeyYRZLMLNCFPQWMO-QGZVFWFLSA-N
XLogP3.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 93163676
(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93163531
(2S)-1-[(4-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93160644
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
CID 24714016
1-(2-methylphenoxy)-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46007466
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 24713261
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2S)-1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161343
(2S)-1-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93163380
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 99729142
1-[2-methoxyethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 42682228

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93163679) is (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is Cc1ccc(CN(CCC(C)C)C[C@@H](O)COCC(C)C)s1.
What is the InChIKey of (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is YRZLMLNCFPQWMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-14(2)8-9-19(11-18-7-6-16(5)22-18)10-17(20)13-21-12-15(3)4/h6-7,14-15,17,20H,8-13H2,1-5H3/t17-/m1/s1.
What are the key properties of (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 327.53 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).