N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline

C15H22N2O4 — CID 80732262

IUPACN-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCC2(C)CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-6-20-14-9-12(8-13(10-14)17(18)19)16-11-15(2)5-4-7-21-15/h8-10,16H,3-7,11H2,1-2H3
InChIKeyIDNDFBHQDRVSQO-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.36
Rot. Bonds7

About N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline

N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline (PubChem CID 80732262) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline
PubChem CID80732262
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCC2(C)CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-6-20-14-9-12(8-13(10-14)17(18)19)16-11-15(2)5-4-7-21-15/h8-10,16H,3-7,11H2,1-2H3
InChIKeyIDNDFBHQDRVSQO-UHFFFAOYSA-N
XLogP3.36
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethoxy-N-[(2-methyloxolan-2-yl)methyl]-5-nitroaniline
CID 80724999
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-ethyl-3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80879267
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
CID 106403990
3-nitro-5-propoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973578

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline?
The IUPAC name of N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline (CID 80732262) is N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline?
The canonical SMILES for N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline is CCCOc1cc(NCC2(C)CCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline?
The InChIKey is IDNDFBHQDRVSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-6-20-14-9-12(8-13(10-14)17(18)19)16-11-15(2)5-4-7-21-15/h8-10,16H,3-7,11H2,1-2H3.
What are the key properties of N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline?
N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline has a molecular weight of 294.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80732262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).