N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine

C12H13BrN2O2 — CID 113243563

IUPACN-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O2/c1-2-3-4-7-14-9-10-5-6-11(13)12(8-10)15(16)17/h1,5-6,8,14H,3-4,7,9H2
InChIKeyJVIUVQPPZMKKQK-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.86
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine (PubChem CID 113243563) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
PubChem CID113243563
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O2/c1-2-3-4-7-14-9-10-5-6-11(13)12(8-10)15(16)17/h1,5-6,8,14H,3-4,7,9H2
InChIKeyJVIUVQPPZMKKQK-UHFFFAOYSA-N
XLogP2.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.86
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'}

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
CID 43223136
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine (CID 113243563) is N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine is C#CCCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine?
The InChIKey is JVIUVQPPZMKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-3-4-7-14-9-10-5-6-11(13)12(8-10)15(16)17/h1,5-6,8,14H,3-4,7,9H2.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine has a molecular weight of 297.15 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 113243563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).