3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C18H29NOS — CID 107870871

IUPAC3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CCN(CCC(C)C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C18H29NOS/c1-15(2)7-9-19(10-8-16(3)4)13-18-12-17(14-21-18)6-5-11-20/h12,14-16,20H,7-11,13H2,1-4H3
InChIKeyYUDCTUVCXKAXDW-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.99
Rot. Bonds8

About 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 107870871) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID107870871
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CCN(CCC(C)C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C18H29NOS/c1-15(2)7-9-19(10-8-16(3)4)13-18-12-17(14-21-18)6-5-11-20/h12,14-16,20H,7-11,13H2,1-4H3
InChIKeyYUDCTUVCXKAXDW-UHFFFAOYSA-N
XLogP3.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-methylbutylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 107754587
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,3,4,4-tetramethylpentanamide
CID 63832419
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
CID 107181326
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
3-[5-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909225
3-[5-(cyclobutyloxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 62140665
3-(2,2-difluoroethoxy)-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 103209898
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
CID 63223914

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 107870871) is 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC(C)CCN(CCC(C)C)Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is YUDCTUVCXKAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-15(2)7-9-19(10-8-16(3)4)13-18-12-17(14-21-18)6-5-11-20/h12,14-16,20H,7-11,13H2,1-4H3.
What are the key properties of 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 307.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 107870871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).