1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol

C13H23NOS — CID 24713710

IUPAC1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(C)s1)C(C)C
InChIInChI=1S/C13H23NOS/c1-5-12(15)8-14(10(2)3)9-13-7-6-11(4)16-13/h6-7,10,12,15H,5,8-9H2,1-4H3
InChIKeyOVKQQSGQFDNWPF-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.04
Rot. Bonds6

About 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol

1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol (PubChem CID 24713710) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol
PubChem CID24713710
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1ccc(C)s1)C(C)C
InChIInChI=1S/C13H23NOS/c1-5-12(15)8-14(10(2)3)9-13-7-6-11(4)16-13/h6-7,10,12,15H,5,8-9H2,1-4H3
InChIKeyOVKQQSGQFDNWPF-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]butan-2-ol
CID 24714016
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 99729142
1-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 24713261
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508
2-[5-[[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]methyl]furan-2-yl]propan-2-ol
CID 42839404
2-methyl-5-(2-methylbutyl)thiophene
CID 88977809
(2R)-1-[3-methylbutyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163679
1-(2-methylphenoxy)-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46007466
(1R)-2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163253
2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65063855
N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119304582
N-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine
CID 130734905

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol (CID 24713710) is 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol is CCC(O)CN(Cc1ccc(C)s1)C(C)C.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol?
The InChIKey is OVKQQSGQFDNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-5-12(15)8-14(10(2)3)9-13-7-6-11(4)16-13/h6-7,10,12,15H,5,8-9H2,1-4H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol?
1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol has a molecular weight of 241.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl-propan-2-ylamino]butan-2-ol is sourced from PubChem (CID 24713710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).