(2-but-3-ynoxy-5-nitrophenyl)methanamine

C11H12N2O3 — CID 60889383

IUPAC(2-but-3-ynoxy-5-nitrophenyl)methanamine
SMILESC#CCCOc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-10(13(14)15)7-9(11)8-12/h1,4-5,7H,3,6,8,12H2
InChIKeyUREULKDZXIDWLV-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.46
Rot. Bonds5

About (2-but-3-ynoxy-5-nitrophenyl)methanamine

(2-but-3-ynoxy-5-nitrophenyl)methanamine (PubChem CID 60889383) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2-but-3-ynoxy-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(2-but-3-ynoxy-5-nitrophenyl)methanamine
PubChem CID60889383
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2-but-3-ynoxy-5-nitrophenyl)methanamine
SMILESC#CCCOc1ccc([N+](=O)[O-])cc1CN
InChIInChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-10(13(14)15)7-9(11)8-12/h1,4-5,7H,3,6,8,12H2
InChIKeyUREULKDZXIDWLV-UHFFFAOYSA-N
XLogP1.46
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.46
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

(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
(2-but-3-ynoxy-5-methylphenyl)methanamine
CID 63322863
[2-[(2,6-dichlorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 60889382
[2-(2-chloroprop-2-enoxy)-5-nitrophenyl]methanamine
CID 60889770
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769

Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynoxy-5-nitrophenyl)methanamine?
The IUPAC name of (2-but-3-ynoxy-5-nitrophenyl)methanamine (CID 60889383) is (2-but-3-ynoxy-5-nitrophenyl)methanamine.
What is the SMILES notation for (2-but-3-ynoxy-5-nitrophenyl)methanamine?
The canonical SMILES for (2-but-3-ynoxy-5-nitrophenyl)methanamine is C#CCCOc1ccc([N+](=O)[O-])cc1CN.
What is the InChIKey of (2-but-3-ynoxy-5-nitrophenyl)methanamine?
The InChIKey is UREULKDZXIDWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-10(13(14)15)7-9(11)8-12/h1,4-5,7H,3,6,8,12H2.
What are the key properties of (2-but-3-ynoxy-5-nitrophenyl)methanamine?
(2-but-3-ynoxy-5-nitrophenyl)methanamine has a molecular weight of 220.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynoxy-5-nitrophenyl)methanamine is sourced from PubChem (CID 60889383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).