N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine

C14H16BrN3O2S — CID 103350635

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1nc(C)c(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-8(14-9(2)17-10(3)21-14)16-7-11-4-12(15)6-13(5-11)18(19)20/h4-6,8,16H,7H2,1-3H3
InChIKeyBQSLAGHWSNXELF-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.28
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 103350635) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
PubChem CID103350635
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1nc(C)c(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H16BrN3O2S/c1-8(14-9(2)17-10(3)21-14)16-7-11-4-12(15)6-13(5-11)18(19)20/h4-6,8,16H,7H2,1-3H3
InChIKeyBQSLAGHWSNXELF-UHFFFAOYSA-N
XLogP4.28
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-methylsulfonylphenyl)methyl]ethanamine
CID 61069028
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 61060970
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine (CID 103350635) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine is Cc1nc(C)c(C(C)NCc2cc(Br)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is BQSLAGHWSNXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-8(14-9(2)17-10(3)21-14)16-7-11-4-12(15)6-13(5-11)18(19)20/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 370.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 103350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).