5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline

C13H16ClN3S — CID 62101572

IUPAC5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
SMILESCc1nc(CN(C)Cc2ccc(Cl)cc2N)cs1
InChIInChI=1S/C13H16ClN3S/c1-9-16-12(8-18-9)7-17(2)6-10-3-4-11(14)5-13(10)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyOPUBZELHKXBTOK-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.32
Rot. Bonds4

About 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline

5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline (PubChem CID 62101572) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
PubChem CID62101572
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
SMILESCc1nc(CN(C)Cc2ccc(Cl)cc2N)cs1
InChIInChI=1S/C13H16ClN3S/c1-9-16-12(8-18-9)7-17(2)6-10-3-4-11(14)5-13(10)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyOPUBZELHKXBTOK-UHFFFAOYSA-N
XLogP3.32
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 113335112
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 114861092
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850335
1-(3-chlorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethanone
CID 62050486
N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,4-diamine
CID 80544051
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
2-fluoro-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzonitrile
CID 103758436
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 86812794

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The IUPAC name of 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline (CID 62101572) is 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline is Cc1nc(CN(C)Cc2ccc(Cl)cc2N)cs1.
What is the InChIKey of 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The InChIKey is OPUBZELHKXBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-9-16-12(8-18-9)7-17(2)6-10-3-4-11(14)5-13(10)15/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline has a molecular weight of 281.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 62101572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).