N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

C14H17ClN2OS — CID 104588869

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCOc1ccc(CNCC(C)c2nccs2)cc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-10(14-17-5-6-19-14)8-16-9-11-3-4-13(18-2)12(15)7-11/h3-7,10,16H,8-9H2,1-2H3
InChIKeyDEKCACVKLMPFPX-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.70
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 104588869) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID104588869
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCOc1ccc(CNCC(C)c2nccs2)cc1Cl
InChIInChI=1S/C14H17ClN2OS/c1-10(14-17-5-6-19-14)8-16-9-11-3-4-13(18-2)12(15)7-11/h3-7,10,16H,8-9H2,1-2H3
InChIKeyDEKCACVKLMPFPX-UHFFFAOYSA-N
XLogP3.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588789
N-[(3,5-dimethoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588814
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(4-tert-butylphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588811
2-(1,3-thiazol-2-yl)-N-(thiophen-3-ylmethyl)propan-1-amine
CID 104588660
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 65021527
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599693
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585048
methyl 5-[[2-(1,3-thiazol-2-yl)propylamino]methyl]furan-2-carboxylate
CID 104588713
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
2-(1,3-thiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 104588791

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine (CID 104588869) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is COc1ccc(CNCC(C)c2nccs2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is DEKCACVKLMPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-10(14-17-5-6-19-14)8-16-9-11-3-4-13(18-2)12(15)7-11/h3-7,10,16H,8-9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 296.82 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 104588869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).