2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

C14H18BrN3S — CID 82968298

IUPAC2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(Br)cc2C(C)N)cs1
InChIInChI=1S/C14H18BrN3S/c1-9(16)13-6-11(15)4-5-14(13)18(3)7-12-8-19-10(2)17-12/h4-6,8-9H,7,16H2,1-3H3
InChIKeyITRJZWBJOYBYIH-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.87
Rot. Bonds4

About 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 82968298) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID82968298
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(Br)cc2C(C)N)cs1
InChIInChI=1S/C14H18BrN3S/c1-9(16)13-6-11(15)4-5-14(13)18(3)7-12-8-19-10(2)17-12/h4-6,8-9H,7,16H2,1-3H3
InChIKeyITRJZWBJOYBYIH-UHFFFAOYSA-N
XLogP3.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968155
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55190142
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 82967969
1-[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 62370180
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82972283
2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 82956592
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 114861092
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-methylaniline
CID 82971357
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 82968298) is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is Cc1nc(CN(C)c2ccc(Br)cc2C(C)N)cs1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is ITRJZWBJOYBYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-9(16)13-6-11(15)4-5-14(13)18(3)7-12-8-19-10(2)17-12/h4-6,8-9H,7,16H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 340.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 82968298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).