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

C12H14BrN5O2 — CID 103350923

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14BrN5O2/c1-17-8-15-12(16-17)2-3-14-7-9-4-10(13)6-11(5-9)18(19)20/h4-6,8,14H,2-3,7H2,1H3
InChIKeyMTWMQPSZTDWIJE-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.82
Rot. Bonds6

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

N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 103350923) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID103350923
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14BrN5O2/c1-17-8-15-12(16-17)2-3-14-7-9-4-10(13)6-11(5-9)18(19)20/h4-6,8,14H,2-3,7H2,1H3
InChIKeyMTWMQPSZTDWIJE-UHFFFAOYSA-N
XLogP1.82
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 79699229
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 103350923) is N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnc(CCNCc2cc(Br)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MTWMQPSZTDWIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-17-8-15-12(16-17)2-3-14-7-9-4-10(13)6-11(5-9)18(19)20/h4-6,8,14H,2-3,7H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 340.18 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 103350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).