2-nitro-N-pent-3-ynyl-3-propoxyaniline

C14H18N2O3 — CID 116644435

IUPAC2-nitro-N-pent-3-ynyl-3-propoxyaniline
SMILESCC#CCCNc1cccc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-3-5-6-10-15-12-8-7-9-13(19-11-4-2)14(12)16(17)18/h7-9,15H,4,6,10-11H2,1-2H3
InChIKeyTZXOFNWMBPPUAD-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.21
Rot. Bonds7

About 2-nitro-N-pent-3-ynyl-3-propoxyaniline

2-nitro-N-pent-3-ynyl-3-propoxyaniline (PubChem CID 116644435) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-nitro-N-pent-3-ynyl-3-propoxyaniline.

Molecular Properties

Compound Name2-nitro-N-pent-3-ynyl-3-propoxyaniline
PubChem CID116644435
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-nitro-N-pent-3-ynyl-3-propoxyaniline
SMILESCC#CCCNc1cccc(OCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-3-5-6-10-15-12-8-7-9-13(19-11-4-2)14(12)16(17)18/h7-9,15H,4,6,10-11H2,1-2H3
InChIKeyTZXOFNWMBPPUAD-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline
CID 106373842
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
N-pent-3-ynyl-3-propoxypyridin-2-amine
CID 116644405
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
3-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-nitro-N-propylaniline
CID 106598559
2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215147

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-pent-3-ynyl-3-propoxyaniline?
The IUPAC name of 2-nitro-N-pent-3-ynyl-3-propoxyaniline (CID 116644435) is 2-nitro-N-pent-3-ynyl-3-propoxyaniline.
What is the SMILES notation for 2-nitro-N-pent-3-ynyl-3-propoxyaniline?
The canonical SMILES for 2-nitro-N-pent-3-ynyl-3-propoxyaniline is CC#CCCNc1cccc(OCCC)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-pent-3-ynyl-3-propoxyaniline?
The InChIKey is TZXOFNWMBPPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-5-6-10-15-12-8-7-9-13(19-11-4-2)14(12)16(17)18/h7-9,15H,4,6,10-11H2,1-2H3.
What are the key properties of 2-nitro-N-pent-3-ynyl-3-propoxyaniline?
2-nitro-N-pent-3-ynyl-3-propoxyaniline has a molecular weight of 262.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-pent-3-ynyl-3-propoxyaniline is sourced from PubChem (CID 116644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).