4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline

C13H18N2O3 — CID 62910554

IUPAC4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-4-5-12(7-13(10)15(16)17)14-8-11-3-2-6-18-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3
InChIKeyVUCWBCNXLQLWHG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.74
Rot. Bonds4

About 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline

4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 62910554) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID62910554
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
SMILESCc1ccc(NCC2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-4-5-12(7-13(10)15(16)17)14-8-11-3-2-6-18-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3
InChIKeyVUCWBCNXLQLWHG-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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

5-methyl-4-nitro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 83269750
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
2-methyl-5-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 43203352
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline (CID 62910554) is 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline is Cc1ccc(NCC2CCCOC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is VUCWBCNXLQLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-4-5-12(7-13(10)15(16)17)14-8-11-3-2-6-18-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline?
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 250.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 62910554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).