N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine

C14H18N4O3 — CID 102999725

IUPACN-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCc2ccnn2C)c1
InChIInChI=1S/C14H18N4O3/c1-15-10-11-3-4-13(18(19)20)14(9-11)21-8-6-12-5-7-16-17(12)2/h3-5,7,9,15H,6,8,10H2,1-2H3
InChIKeyOGJIYFFVAZRCSY-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.67
Rot. Bonds7

About N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine

N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine (PubChem CID 102999725) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
PubChem CID102999725
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCc2ccnn2C)c1
InChIInChI=1S/C14H18N4O3/c1-15-10-11-3-4-13(18(19)20)14(9-11)21-8-6-12-5-7-16-17(12)2/h3-5,7,9,15H,6,8,10H2,1-2H3
InChIKeyOGJIYFFVAZRCSY-UHFFFAOYSA-N
XLogP1.67
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
1-[4-methoxy-3-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999612
1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
CID 62115331
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
N-methyl-1-[4-nitro-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 62116914
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine?
The IUPAC name of N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine (CID 102999725) is N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine is CNCc1ccc([N+](=O)[O-])c(OCCc2ccnn2C)c1.
What is the InChIKey of N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine?
The InChIKey is OGJIYFFVAZRCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-15-10-11-3-4-13(18(19)20)14(9-11)21-8-6-12-5-7-16-17(12)2/h3-5,7,9,15H,6,8,10H2,1-2H3.
What are the key properties of N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine?
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine has a molecular weight of 290.32 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 102999725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).