1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine

C13H15ClN2O2S — CID 115732289

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESCOc1cc(CNCc2cncs2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O2S/c1-17-12-4-9(3-11(14)13(12)18-2)5-15-6-10-7-16-8-19-10/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyNDKUJPSCCRQOHZ-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.10
Rot. Bonds6

About 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine

1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine (PubChem CID 115732289) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
PubChem CID115732289
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESCOc1cc(CNCc2cncs2)cc(Cl)c1OC
InChIInChI=1S/C13H15ClN2O2S/c1-17-12-4-9(3-11(14)13(12)18-2)5-15-6-10-7-16-8-19-10/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyNDKUJPSCCRQOHZ-UHFFFAOYSA-N
XLogP3.10
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-4-[(1,3-thiazol-5-ylmethylamino)methyl]phenol
CID 115732274
1-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 62759037
[1-(3-chloro-4,5-dimethoxyphenyl)-2-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105204563
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380010
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 64988465
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine (CID 115732289) is 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine is COc1cc(CNCc2cncs2)cc(Cl)c1OC.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The InChIKey is NDKUJPSCCRQOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-17-12-4-9(3-11(14)13(12)18-2)5-15-6-10-7-16-8-19-10/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine has a molecular weight of 298.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine is sourced from PubChem (CID 115732289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).