N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline

C12H18N2O3 — CID 62588847

IUPACN-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
SMILESCOCC(C)CNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O3/c1-9(8-17-3)7-13-12-6-11(14(15)16)5-4-10(12)2/h4-6,9,13H,7-8H2,1-3H3
InChIKeyFPCQMRFAXKQMAP-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.60
Rot. Bonds6

About N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline

N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline (PubChem CID 62588847) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
PubChem CID62588847
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
SMILESCOCC(C)CNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H18N2O3/c1-9(8-17-3)7-13-12-6-11(14(15)16)5-4-10(12)2/h4-6,9,13H,7-8H2,1-3H3
InChIKeyFPCQMRFAXKQMAP-UHFFFAOYSA-N
XLogP2.60
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.60
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

3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
3-[(3-methoxy-2-methylpropyl)amino]-N,4-dimethylbenzenesulfonamide
CID 116501144
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline?
The IUPAC name of N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline (CID 62588847) is N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline.
What is the SMILES notation for N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline?
The canonical SMILES for N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline is COCC(C)CNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline?
The InChIKey is FPCQMRFAXKQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(8-17-3)7-13-12-6-11(14(15)16)5-4-10(12)2/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline?
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline is sourced from PubChem (CID 62588847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).