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

C11H12N2O3 — CID 62311127

IUPAC(4-but-2-ynoxy-3-nitrophenyl)methanamine
SMILESCC#CCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-9(8-12)7-10(11)13(14)15/h4-5,7H,6,8,12H2,1H3
InChIKeyVVZXGZQAJBPRNT-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.46
Rot. Bonds4

About (4-but-2-ynoxy-3-nitrophenyl)methanamine

(4-but-2-ynoxy-3-nitrophenyl)methanamine (PubChem CID 62311127) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (4-but-2-ynoxy-3-nitrophenyl)methanamine.

Molecular Properties

Compound Name(4-but-2-ynoxy-3-nitrophenyl)methanamine
PubChem CID62311127
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(4-but-2-ynoxy-3-nitrophenyl)methanamine
SMILESCC#CCOc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-9(8-12)7-10(11)13(14)15/h4-5,7H,6,8,12H2,1H3
InChIKeyVVZXGZQAJBPRNT-UHFFFAOYSA-N
XLogP1.46
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': '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-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411

Frequently Asked Questions

What is the IUPAC name of (4-but-2-ynoxy-3-nitrophenyl)methanamine?
The IUPAC name of (4-but-2-ynoxy-3-nitrophenyl)methanamine (CID 62311127) is (4-but-2-ynoxy-3-nitrophenyl)methanamine.
What is the SMILES notation for (4-but-2-ynoxy-3-nitrophenyl)methanamine?
The canonical SMILES for (4-but-2-ynoxy-3-nitrophenyl)methanamine is CC#CCOc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of (4-but-2-ynoxy-3-nitrophenyl)methanamine?
The InChIKey is VVZXGZQAJBPRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-3-6-16-11-5-4-9(8-12)7-10(11)13(14)15/h4-5,7H,6,8,12H2,1H3.
What are the key properties of (4-but-2-ynoxy-3-nitrophenyl)methanamine?
(4-but-2-ynoxy-3-nitrophenyl)methanamine has a molecular weight of 220.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-ynoxy-3-nitrophenyl)methanamine is sourced from PubChem (CID 62311127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).