5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline

C12H18N2O3 — CID 172680063

IUPAC5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
SMILESCNc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H18N2O3/c1-12(2,3)8-6-9(13-4)11(17-5)10(7-8)14(15)16/h6-7,13H,1-5H3
InChIKeyAGRPVMMFODKVQT-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.94
Rot. Bonds3

About 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline

5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline (PubChem CID 172680063) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
PubChem CID172680063
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
SMILESCNc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H18N2O3/c1-12(2,3)8-6-9(13-4)11(17-5)10(7-8)14(15)16/h6-7,13H,1-5H3
InChIKeyAGRPVMMFODKVQT-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.94
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-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 131984966
5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
CID 124562055
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
5-chloro-N-ethyl-2-methoxy-3-nitroaniline
CID 96709795
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline
CID 166102310
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline?
The IUPAC name of 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline (CID 172680063) is 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline.
What is the SMILES notation for 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline?
The canonical SMILES for 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline is CNc1cc(C(C)(C)C)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline?
The InChIKey is AGRPVMMFODKVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)8-6-9(13-4)11(17-5)10(7-8)14(15)16/h6-7,13H,1-5H3.
What are the key properties of 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline?
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline is sourced from PubChem (CID 172680063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).