4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol

C13H23NOS — CID 111436964

IUPAC4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)CNCc1cccs1
InChIInChI=1S/C13H23NOS/c1-3-7-13(15,8-4-2)11-14-10-12-6-5-9-16-12/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3
InChIKeyZIVGLJNIZZDJMR-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.17
Rot. Bonds8

About 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol

4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol (PubChem CID 111436964) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol
PubChem CID111436964
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)CNCc1cccs1
InChIInChI=1S/C13H23NOS/c1-3-7-13(15,8-4-2)11-14-10-12-6-5-9-16-12/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3
InChIKeyZIVGLJNIZZDJMR-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-thiophen-2-ylethyl)heptan-4-ol
CID 114865888
2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 21304833
2-methyl-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 79359757
3-chloro-2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 115363553
2-methyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 60690026
2-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 106512489
3-methyl-N-(thiophen-2-ylmethyl)but-2-en-1-amine
CID 54396811
3-methoxy-3-methyl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 103019853
2-tert-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 115625748
2-N-methyl-2-N-propyl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62568611
3-propoxy-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62715454
N-[(1-propylcyclobutyl)methyl]-1-thiophen-2-ylmethanamine
CID 115694272

Frequently Asked Questions

What is the IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol?
The IUPAC name of 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol (CID 111436964) is 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol.
What is the SMILES notation for 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol?
The canonical SMILES for 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol is CCCC(O)(CCC)CNCc1cccs1.
What is the InChIKey of 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol?
The InChIKey is ZIVGLJNIZZDJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-7-13(15,8-4-2)11-14-10-12-6-5-9-16-12/h5-6,9,14-15H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol?
4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol has a molecular weight of 241.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiophen-2-ylmethylamino)methyl]heptan-4-ol is sourced from PubChem (CID 111436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).