N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine

C9H14ClNO2S — CID 79419390

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cc(Cl)cs1)OC
InChIInChI=1S/C9H14ClNO2S/c1-12-9(13-2)5-11-4-8-3-7(10)6-14-8/h3,6,9,11H,4-5H2,1-2H3
InChIKeyWSWDOCSZXPXTID-UHFFFAOYSA-N
MW235.74 g/mol
LogP2.11
Rot. Bonds6

About N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine

N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine (PubChem CID 79419390) has the molecular formula C9H14ClNO2S and a molecular weight of 235.74 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
PubChem CID79419390
Molecular FormulaC9H14ClNO2S
Molecular Weight235.74 g/mol
Exact Mass235.04
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cc(Cl)cs1)OC
InChIInChI=1S/C9H14ClNO2S/c1-12-9(13-2)5-11-4-8-3-7(10)6-14-8/h3,6,9,11H,4-5H2,1-2H3
InChIKeyWSWDOCSZXPXTID-UHFFFAOYSA-N
XLogP2.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
CID 79548478
N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548
N-[(4-chlorothiophen-2-yl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 79427153
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346
N'-[(4-chlorothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79420563
N-[(4-chlorothiophen-2-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 79419514
N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 107165869
N-[(4-chlorothiophen-2-yl)methyl]prop-2-en-1-amine
CID 79420637
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 79420343
2-[(4-chlorothiophen-2-yl)methyl]-1,1-dimethylhydrazine
CID 83006847
N-[(4-chlorothiophen-2-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79426608
3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
CID 79426831

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine (CID 79419390) is N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1cc(Cl)cs1)OC.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is WSWDOCSZXPXTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2S/c1-12-9(13-2)5-11-4-8-3-7(10)6-14-8/h3,6,9,11H,4-5H2,1-2H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine?
N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine has a molecular weight of 235.74 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 79419390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).