[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine

C13H16ClN3S — CID 102662887

IUPAC[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine
SMILESCN(Cc1cscn1)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C13H16ClN3S/c1-17(7-12-8-18-9-16-12)6-11-3-2-10(5-15)4-13(11)14/h2-4,8-9H,5-7,15H2,1H3
InChIKeyYXMLVNPOBHSMKD-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.89
Rot. Bonds5

About [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine

[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine (PubChem CID 102662887) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine
PubChem CID102662887
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine
SMILESCN(Cc1cscn1)Cc1ccc(CN)cc1Cl
InChIInChI=1S/C13H16ClN3S/c1-17(7-12-8-18-9-16-12)6-11-3-2-10(5-15)4-13(11)14/h2-4,8-9H,5-7,15H2,1H3
InChIKeyYXMLVNPOBHSMKD-UHFFFAOYSA-N
XLogP2.89
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2,2-difluoro-N-methylethanamine
CID 102663097
4-(aminomethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55209219
[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-2-pyridinyl]methanamine
CID 62895863
[5-methyl-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]furan-2-yl]methanamine
CID 62428436
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N-methyl-2-pyridin-4-ylethanamine
CID 102662788
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63076116
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994396
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
[4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-methylphenyl]methanamine
CID 114478646
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 62921108

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine (CID 102662887) is [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine is CN(Cc1cscn1)Cc1ccc(CN)cc1Cl.
What is the InChIKey of [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine?
The InChIKey is YXMLVNPOBHSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-17(7-12-8-18-9-16-12)6-11-3-2-10(5-15)4-13(11)14/h2-4,8-9H,5-7,15H2,1H3.
What are the key properties of [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine?
[3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine has a molecular weight of 281.81 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]methanamine is sourced from PubChem (CID 102662887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).