N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine

C13H16N4O4 — CID 62115342

IUPACN-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc([N+](=O)[O-])c(OCc2ncon2)c1
InChIInChI=1S/C13H16N4O4/c1-2-5-14-7-10-3-4-11(17(18)19)12(6-10)20-8-13-15-9-21-16-13/h3-4,6,9,14H,2,5,7-8H2,1H3
InChIKeySDNYRMZGYFBZLY-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.06
Rot. Bonds8

About N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 62115342) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID62115342
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc([N+](=O)[O-])c(OCc2ncon2)c1
InChIInChI=1S/C13H16N4O4/c1-2-5-14-7-10-3-4-11(17(18)19)12(6-10)20-8-13-15-9-21-16-13/h3-4,6,9,14H,2,5,7-8H2,1H3
InChIKeySDNYRMZGYFBZLY-UHFFFAOYSA-N
XLogP2.06
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882949
2-methoxy-N-[[4-methoxy-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]ethanamine
CID 63057307
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
N-[[3-chloro-5-methoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60879114
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[5-methoxy-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60877966
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
N-[[6-methyl-3-(1,2,4-oxadiazol-3-ylmethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 79151066
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403400

Frequently Asked Questions

What is the IUPAC name of N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine (CID 62115342) is N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc([N+](=O)[O-])c(OCc2ncon2)c1.
What is the InChIKey of N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is SDNYRMZGYFBZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-5-14-7-10-3-4-11(17(18)19)12(6-10)20-8-13-15-9-21-16-13/h3-4,6,9,14H,2,5,7-8H2,1H3.
What are the key properties of N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 292.30 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).