4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline

C13H15BrN2S — CID 107082286

IUPAC4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(N(C)Cc2cscn2)ccc1CBr
InChIInChI=1S/C13H15BrN2S/c1-10-5-13(4-3-11(10)6-14)16(2)7-12-8-17-9-15-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCIGMEESVQJHDMH-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.98
Rot. Bonds4

About 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline

4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 107082286) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID107082286
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(N(C)Cc2cscn2)ccc1CBr
InChIInChI=1S/C13H15BrN2S/c1-10-5-13(4-3-11(10)6-14)16(2)7-12-8-17-9-15-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyCIGMEESVQJHDMH-UHFFFAOYSA-N
XLogP3.98
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 62128963
4-iodo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 91268064
2-(1-hydroxyethyl)-5-[methyl(1,3-thiazol-4-ylmethyl)amino]phenol
CID 79603673
4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55189964
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 107083669
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 104500473
(1R)-1-[5-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-pyridinyl]ethanol
CID 83132151
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63070347
N-methyl-6-[1-(methylamino)ethyl]-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 83122521
4-(aminomethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55209219

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 107082286) is 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline is Cc1cc(N(C)Cc2cscn2)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is CIGMEESVQJHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-10-5-13(4-3-11(10)6-14)16(2)7-12-8-17-9-15-12/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline?
4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 311.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 107082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).