N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C14H17ClN2O2S — CID 115954891

IUPACN-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Cl)c1OCc1nccs1
InChIInChI=1S/C14H17ClN2O2S/c1-18-7-5-16-9-11-3-2-4-12(15)14(11)19-10-13-17-6-8-20-13/h2-4,6,8,16H,5,7,9-10H2,1H3
InChIKeyGQQNIGPFIIDCNO-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.11
Rot. Bonds8

About N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 115954891) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID115954891
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC NameN-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Cl)c1OCc1nccs1
InChIInChI=1S/C14H17ClN2O2S/c1-18-7-5-16-9-11-3-2-4-12(15)14(11)19-10-13-17-6-8-20-13/h2-4,6,8,16H,5,7,9-10H2,1H3
InChIKeyGQQNIGPFIIDCNO-UHFFFAOYSA-N
XLogP3.11
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609256
N-[[3-chloro-2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954879
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610339
N-[[3-chloro-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 115954921
N-[(3-chloro-2-methoxyphenyl)methyl]-2-methoxyethanamine
CID 112610577
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[[3-chloro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 115954899
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 112610592
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylacetamide
CID 115954882
3-chloro-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 112611324

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 115954891) is N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Cl)c1OCc1nccs1.
What is the InChIKey of N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is GQQNIGPFIIDCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-18-7-5-16-9-11-3-2-4-12(15)14(11)19-10-13-17-6-8-20-13/h2-4,6,8,16H,5,7,9-10H2,1H3.
What are the key properties of N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 312.82 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115954891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).