1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol

C14H25NOS — CID 24714016

IUPAC1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(C)s1)CC(C)C
InChIInChI=1S/C14H25NOS/c1-5-13(16)9-15(8-11(2)3)10-14-7-6-12(4)17-14/h6-7,11,13,16H,5,8-10H2,1-4H3
InChIKeyABVLZTCIRZZHKX-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol

1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol (PubChem CID 24714016) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
PubChem CID24714016
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(C)s1)CC(C)C
InChIInChI=1S/C14H25NOS/c1-5-13(16)9-15(8-11(2)3)10-14-7-6-12(4)17-14/h6-7,11,13,16H,5,8-10H2,1-4H3
InChIKeyABVLZTCIRZZHKX-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 24713261
1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol
CID 24713710
(1R)-2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163253
1-(2-methylphenoxy)-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46007466
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679
(2R)-1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-phenylpropan-2-ol
CID 93163617
(2R)-1-[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93163531
2-methyl-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-N-(2-methylpropyl)propan-1-amine
CID 107556095
(2S)-1-(furan-2-ylmethoxy)-3-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 93163676
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 99729142
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol?
The IUPAC name of 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol (CID 24714016) is 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol?
The canonical SMILES for 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol is CCC(O)CN(Cc1ccc(C)s1)CC(C)C.
What is the InChIKey of 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol?
The InChIKey is ABVLZTCIRZZHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-5-13(16)9-15(8-11(2)3)10-14-7-6-12(4)17-14/h6-7,11,13,16H,5,8-10H2,1-4H3.
What are the key properties of 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol?
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol has a molecular weight of 255.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol is sourced from PubChem (CID 24714016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).