N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine

C12H14BrN5O2 — CID 103351045

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCCn2ccnn2)c1
InChIInChI=1S/C12H14BrN5O2/c13-11-6-10(7-12(8-11)18(19)20)9-14-2-1-4-17-5-3-15-16-17/h3,5-8,14H,1-2,4,9H2
InChIKeyJYJZFDNLGQBIHI-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.13
Rot. Bonds7

About N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine

N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine (PubChem CID 103351045) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
PubChem CID103351045
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCCn2ccnn2)c1
InChIInChI=1S/C12H14BrN5O2/c13-11-6-10(7-12(8-11)18(19)20)9-14-2-1-4-17-5-3-15-16-17/h3,5-8,14H,1-2,4,9H2
InChIKeyJYJZFDNLGQBIHI-UHFFFAOYSA-N
XLogP2.13
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.13
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
1-[(3,5-dinitrophenyl)methyl]triazole
CID 102593384
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 103350923
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103350810
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
2-[3-(triazol-1-yl)propylamino]ethanesulfonamide
CID 114385172

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine (CID 103351045) is N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine is O=[N+]([O-])c1cc(Br)cc(CNCCCn2ccnn2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine?
The InChIKey is JYJZFDNLGQBIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c13-11-6-10(7-12(8-11)18(19)20)9-14-2-1-4-17-5-3-15-16-17/h3,5-8,14H,1-2,4,9H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine has a molecular weight of 340.18 g/mol, XLogP of 2.13, 7 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]-3-(triazol-1-yl)propan-1-amine is sourced from PubChem (CID 103351045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).