N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

C12H14BrN3S — CID 112582356

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1csc(CCNCc2cccc(Br)n2)n1
InChIInChI=1S/C12H14BrN3S/c1-9-8-17-12(15-9)5-6-14-7-10-3-2-4-11(13)16-10/h2-4,8,14H,5-7H2,1H3
InChIKeyBEVQJFMUWSNCNS-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.94
Rot. Bonds5

About N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine

N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 112582356) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID112582356
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1csc(CCNCc2cccc(Br)n2)n1
InChIInChI=1S/C12H14BrN3S/c1-9-8-17-12(15-9)5-6-14-7-10-3-2-4-11(13)16-10/h2-4,8,14H,5-7H2,1H3
InChIKeyBEVQJFMUWSNCNS-UHFFFAOYSA-N
XLogP2.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methyl-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 80708302
2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115592117
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63000781
2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 63000811
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 113229731
N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 60761621
N-[(6-bromo-2-pyridinyl)methyl]-2-(4-fluoro-2-methylphenyl)ethanamine
CID 112582510
N-[(6-bromo-2-pyridinyl)methyl]hexan-1-amine
CID 91610818
1-(6-bromo-2-pyridinyl)-N-[(4-methylthiophen-3-yl)methyl]methanamine
CID 112582506

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine (CID 112582356) is N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is Cc1csc(CCNCc2cccc(Br)n2)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is BEVQJFMUWSNCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-9-8-17-12(15-9)5-6-14-7-10-3-2-4-11(13)16-10/h2-4,8,14H,5-7H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 312.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 112582356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).