3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol

C11H18ClNOS — CID 79426831

IUPAC3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCc1cc(Cl)cs1
InChIInChI=1S/C11H18ClNOS/c1-3-11(14,4-2)8-13-6-10-5-9(12)7-15-10/h5,7,13-14H,3-4,6,8H2,1-2H3
InChIKeyYSNQFCKYGLSLMC-UHFFFAOYSA-N
MW247.79 g/mol
LogP3.04
Rot. Bonds6

About 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol

3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol (PubChem CID 79426831) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
PubChem CID79426831
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCc1cc(Cl)cs1
InChIInChI=1S/C11H18ClNOS/c1-3-11(14,4-2)8-13-6-10-5-9(12)7-15-10/h5,7,13-14H,3-4,6,8H2,1-2H3
InChIKeyYSNQFCKYGLSLMC-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 79420343
3-[[(3-chlorophenyl)methylamino]methyl]pentan-3-ol
CID 62059723
2-[(4-chlorothiophen-2-yl)methylamino]-N-ethyl-N-methylacetamide
CID 107166864
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
CID 79548478
N-[(4-chlorothiophen-2-yl)methyl]prop-2-en-1-amine
CID 79420637
N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
CID 79419390
1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 79420026
2-[(4-chlorothiophen-2-yl)methyl]-1,1-dimethylhydrazine
CID 83006847
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
4-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 106127324

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol (CID 79426831) is 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol is CCC(O)(CC)CNCc1cc(Cl)cs1.
What is the InChIKey of 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol?
The InChIKey is YSNQFCKYGLSLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNOS/c1-3-11(14,4-2)8-13-6-10-5-9(12)7-15-10/h5,7,13-14H,3-4,6,8H2,1-2H3.
What are the key properties of 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol?
3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol has a molecular weight of 247.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol is sourced from PubChem (CID 79426831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).