N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine

C10H9BrN2O2 — CID 114380929

IUPACN-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O2/c1-2-5-12-7-8-3-4-9(11)6-10(8)13(14)15/h1,3-4,6,12H,5,7H2
InChIKeyGLLGOMHJBUXJDD-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.08
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine

N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine (PubChem CID 114380929) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
PubChem CID114380929
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O2/c1-2-5-12-7-8-3-4-9(11)6-10(8)13(14)15/h1,3-4,6,12H,5,7H2
InChIKeyGLLGOMHJBUXJDD-UHFFFAOYSA-N
XLogP2.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine (CID 114380929) is N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine is C#CCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine?
The InChIKey is GLLGOMHJBUXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-2-5-12-7-8-3-4-9(11)6-10(8)13(14)15/h1,3-4,6,12H,5,7H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine?
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine has a molecular weight of 269.10 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 114380929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).