N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine

C13H16N2O3 — CID 55057838

IUPACN-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
SMILESCC#CCOc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C13H16N2O3/c1-3-5-8-18-13-7-6-12(15(16)17)9-11(13)10-14-4-2/h6-7,9,14H,4,8,10H2,1-2H3
InChIKeyCTHBOWGXKISBKM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds6

About N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine

N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine (PubChem CID 55057838) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
PubChem CID55057838
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
SMILESCC#CCOc1ccc([N+](=O)[O-])cc1CNCC
InChIInChI=1S/C13H16N2O3/c1-3-5-8-18-13-7-6-12(15(16)17)9-11(13)10-14-4-2/h6-7,9,14H,4,8,10H2,1-2H3
InChIKeyCTHBOWGXKISBKM-UHFFFAOYSA-N
XLogP2.11
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine 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-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805010
2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine (CID 55057838) is N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine is CC#CCOc1ccc([N+](=O)[O-])cc1CNCC.
What is the InChIKey of N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine?
The InChIKey is CTHBOWGXKISBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-5-8-18-13-7-6-12(15(16)17)9-11(13)10-14-4-2/h6-7,9,14H,4,8,10H2,1-2H3.
What are the key properties of N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine?
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine has a molecular weight of 248.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 55057838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).