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

C16H22ClN3S — CID 114850335

IUPAC5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Cl)cc1N(C)Cc1csc(C)n1
InChIInChI=1S/C16H22ClN3S/c1-4-7-18-9-13-5-6-14(17)8-16(13)20(3)10-15-11-21-12(2)19-15/h5-6,8,11,18H,4,7,9-10H2,1-3H3
InChIKeyKLEMCOMZAABPBF-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.24
Rot. Bonds7

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

5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline (PubChem CID 114850335) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
PubChem CID114850335
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Cl)cc1N(C)Cc1csc(C)n1
InChIInChI=1S/C16H22ClN3S/c1-4-7-18-9-13-5-6-14(17)8-16(13)20(3)10-15-11-21-12(2)19-15/h5-6,8,11,18H,4,7,9-10H2,1-3H3
InChIKeyKLEMCOMZAABPBF-UHFFFAOYSA-N
XLogP4.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850346
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(propylaminomethyl)pyridin-2-amine
CID 105389300
5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114848202
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 114861092
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
1-(2-bromo-5-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 66158993
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 62101572
N-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline?
The IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline (CID 114850335) is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline.
What is the SMILES notation for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline?
The canonical SMILES for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline is CCCNCc1ccc(Cl)cc1N(C)Cc1csc(C)n1.
What is the InChIKey of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline?
The InChIKey is KLEMCOMZAABPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-7-18-9-13-5-6-14(17)8-16(13)20(3)10-15-11-21-12(2)19-15/h5-6,8,11,18H,4,7,9-10H2,1-3H3.
What are the key properties of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline?
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline has a molecular weight of 323.89 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114850335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).