5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile

C16H18N2O3S — CID 111696086

IUPAC5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile
SMILESCOc1cc(CNCc2cc(C#N)cs2)ccc1OCCO
InChIInChI=1S/C16H18N2O3S/c1-20-16-7-12(2-3-15(16)21-5-4-19)9-18-10-14-6-13(8-17)11-22-14/h2-3,6-7,11,18-19H,4-5,9-10H2,1H3
InChIKeySSGXEQJQSXMXKB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.29
Rot. Bonds8

About 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile

5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 111696086) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile
PubChem CID111696086
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile
SMILESCOc1cc(CNCc2cc(C#N)cs2)ccc1OCCO
InChIInChI=1S/C16H18N2O3S/c1-20-16-7-12(2-3-15(16)21-5-4-19)9-18-10-14-6-13(8-17)11-22-14/h2-3,6-7,11,18-19H,4-5,9-10H2,1H3
InChIKeySSGXEQJQSXMXKB-UHFFFAOYSA-N
XLogP2.29
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methoxy-4-[[(2,4,6-trimethylphenyl)methylamino]methyl]phenoxy]ethanol
CID 110897097
2-[2-methoxy-4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 17208366
2-[4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17213191
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
2-[2-ethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 29228432
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile (CID 111696086) is 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile is COc1cc(CNCc2cc(C#N)cs2)ccc1OCCO.
What is the InChIKey of 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is SSGXEQJQSXMXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-20-16-7-12(2-3-15(16)21-5-4-19)9-18-10-14-6-13(8-17)11-22-14/h2-3,6-7,11,18-19H,4-5,9-10H2,1H3.
What are the key properties of 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile?
5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 111696086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).