N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

C16H23N3S — CID 63070347

IUPACN-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cscn2)cc1
InChIInChI=1S/C16H23N3S/c1-13(2)8-17-9-14-4-6-16(7-5-14)19(3)10-15-11-20-12-18-15/h4-7,11-13,17H,8-10H2,1-3H3
InChIKeyWZOUPTZPQZBWDG-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.53
Rot. Bonds7

About N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 63070347) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID63070347
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cscn2)cc1
InChIInChI=1S/C16H23N3S/c1-13(2)8-17-9-14-4-6-16(7-5-14)19(3)10-15-11-20-12-18-15/h4-7,11-13,17H,8-10H2,1-3H3
InChIKeyWZOUPTZPQZBWDG-UHFFFAOYSA-N
XLogP3.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63069776
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63072263
N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 63071113
4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55189964
(1R)-1-[5-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-pyridinyl]ethanol
CID 83132151
4-iodo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 91268064
N,1,3-trimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)pyrazol-5-amine
CID 63072635
N-methyl-6-[1-(methylamino)ethyl]-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 83122521
2-(1-hydroxyethyl)-5-[methyl(1,3-thiazol-4-ylmethyl)amino]phenol
CID 79603673
N-ethyl-N-[[4-[(1,3-thiazol-4-ylmethylamino)methyl]phenyl]methyl]ethanamine
CID 60697172
N-butyl-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060702
1-[4-(3-methylbutoxy)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196983

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (CID 63070347) is N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is CC(C)CNCc1ccc(N(C)Cc2cscn2)cc1.
What is the InChIKey of N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is WZOUPTZPQZBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(2)8-17-9-14-4-6-16(7-5-14)19(3)10-15-11-20-12-18-15/h4-7,11-13,17H,8-10H2,1-3H3.
What are the key properties of N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 289.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 63070347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).