2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

C15H20BrN3S — CID 62912215

IUPAC2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCNC(C)c1ccc(N(C)Cc2cscn2)c(Br)c1
InChIInChI=1S/C15H20BrN3S/c1-4-17-11(2)12-5-6-15(14(16)7-12)19(3)8-13-9-20-10-18-13/h5-7,9-11,17H,4,8H2,1-3H3
InChIKeyPOUYDRUXHJKEHF-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.21
Rot. Bonds6

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

2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 62912215) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID62912215
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCNC(C)c1ccc(N(C)Cc2cscn2)c(Br)c1
InChIInChI=1S/C15H20BrN3S/c1-4-17-11(2)12-5-6-15(14(16)7-12)19(3)8-13-9-20-10-18-13/h5-7,9-11,17H,4,8H2,1-3H3
InChIKeyPOUYDRUXHJKEHF-UHFFFAOYSA-N
XLogP4.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[1-(ethylamino)ethyl]-N-(furan-2-ylmethyl)-N-methylaniline
CID 62909357
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-bromo-4-[1-(ethylamino)ethyl]-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 62912192
(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
2-(2-aminobutyl)-5-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63795766
4-bromo-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55010017
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782
4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55189964
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 78935356
1-[5-fluoro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]ethanol
CID 55013782
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 62912215) is 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is CCNC(C)c1ccc(N(C)Cc2cscn2)c(Br)c1.
What is the InChIKey of 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is POUYDRUXHJKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-4-17-11(2)12-5-6-15(14(16)7-12)19(3)8-13-9-20-10-18-13/h5-7,9-11,17H,4,8H2,1-3H3.
What are the key properties of 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 354.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 62912215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).