1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine

C19H20N2O4 — CID 119129689

IUPAC1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
SMILESC#CCCOc1ccc(CNCc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C19H20N2O4/c1-3-4-11-25-18-8-5-15(6-9-18)13-20-14-16-12-17(21(22)23)7-10-19(16)24-2/h1,5-10,12,20H,4,11,13-14H2,2H3
InChIKeyINRBGWBXULEBCL-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.30
Rot. Bonds9

About 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine

1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine (PubChem CID 119129689) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
PubChem CID119129689
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
SMILESC#CCCOc1ccc(CNCc2cc([N+](=O)[O-])ccc2OC)cc1
InChIInChI=1S/C19H20N2O4/c1-3-4-11-25-18-8-5-15(6-9-18)13-20-14-16-12-17(21(22)23)7-10-19(16)24-2/h1,5-10,12,20H,4,11,13-14H2,2H3
InChIKeyINRBGWBXULEBCL-UHFFFAOYSA-N
XLogP3.30
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine (CID 119129689) is 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine is C#CCCOc1ccc(CNCc2cc([N+](=O)[O-])ccc2OC)cc1.
What is the InChIKey of 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The InChIKey is INRBGWBXULEBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-4-11-25-18-8-5-15(6-9-18)13-20-14-16-12-17(21(22)23)7-10-19(16)24-2/h1,5-10,12,20H,4,11,13-14H2,2H3.
What are the key properties of 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine has a molecular weight of 340.38 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 119129689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).