4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline

C13H18N2O3 — CID 82834000

IUPAC4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
SMILESCc1ccc(NCC2CCC(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(7-13(9)15(16)17)14-8-12-6-4-10(2)18-12/h3,5,7,10,12,14H,4,6,8H2,1-2H3
InChIKeySQTFTACMIRDIRC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.88
Rot. Bonds4

About 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline

4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline (PubChem CID 82834000) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
PubChem CID82834000
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
SMILESCc1ccc(NCC2CCC(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-3-5-11(7-13(9)15(16)17)14-8-12-6-4-10(2)18-12/h3,5,7,10,12,14H,4,6,8H2,1-2H3
InChIKeySQTFTACMIRDIRC-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.88
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'}

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Related Compounds

4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
2-methyl-N-[(5-methyloxolan-2-yl)methyl]-3H-benzimidazol-5-amine
CID 82835140
N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82834674
4-[(5-methyloxolan-2-yl)methylamino]benzenesulfonamide
CID 82834419
N-[(5-methyloxolan-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-amine
CID 114262629
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline?
The IUPAC name of 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline (CID 82834000) is 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline is Cc1ccc(NCC2CCC(C)O2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline?
The InChIKey is SQTFTACMIRDIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-5-11(7-13(9)15(16)17)14-8-12-6-4-10(2)18-12/h3,5,7,10,12,14H,4,6,8H2,1-2H3.
What are the key properties of 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline?
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 82834000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).