N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine

C14H18N2O3 — CID 104804629

IUPACN-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
SMILESCC#CCCOc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C14H18N2O3/c1-3-5-6-9-19-14-8-7-13(16(17)18)10-12(14)11-15-4-2/h7-8,10,15H,4,6,9,11H2,1-2H3
InChIKeyQZAVWHPWNJCCNG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.50
Rot. Bonds7

About N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine

N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine (PubChem CID 104804629) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
PubChem CID104804629
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
SMILESCC#CCCOc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C14H18N2O3/c1-3-5-6-9-19-14-8-7-13(16(17)18)10-12(14)11-15-4-2/h7-8,10,15H,4,6,9,11H2,1-2H3
InChIKeyQZAVWHPWNJCCNG-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805010
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine (CID 104804629) is N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine is CC#CCCOc1ccc([N+](=O)[O-])cc1CNCC.
What is the InChIKey of N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine?
The InChIKey is QZAVWHPWNJCCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-5-6-9-19-14-8-7-13(16(17)18)10-12(14)11-15-4-2/h7-8,10,15H,4,6,9,11H2,1-2H3.
What are the key properties of N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine?
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine has a molecular weight of 262.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 104804629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).