2-methoxy-N-(3-methylbutyl)-4-nitroaniline

C12H18N2O3 — CID 43720047

IUPAC2-methoxy-N-(3-methylbutyl)-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCCC(C)C
InChIInChI=1S/C12H18N2O3/c1-9(2)6-7-13-11-5-4-10(14(15)16)8-12(11)17-3/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyPPBTXFYFKGDGRD-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.06
Rot. Bonds6

About 2-methoxy-N-(3-methylbutyl)-4-nitroaniline

2-methoxy-N-(3-methylbutyl)-4-nitroaniline (PubChem CID 43720047) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methoxy-N-(3-methylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-(3-methylbutyl)-4-nitroaniline
PubChem CID43720047
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methoxy-N-(3-methylbutyl)-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCCC(C)C
InChIInChI=1S/C12H18N2O3/c1-9(2)6-7-13-11-5-4-10(14(15)16)8-12(11)17-3/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyPPBTXFYFKGDGRD-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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

N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
2-(2-methoxy-5-nitrophenoxy)-N-(3-methylbutyl)acetamide
CID 7931749
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879726
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-methylbutyl)-4-nitroaniline?
The IUPAC name of 2-methoxy-N-(3-methylbutyl)-4-nitroaniline (CID 43720047) is 2-methoxy-N-(3-methylbutyl)-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-(3-methylbutyl)-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-(3-methylbutyl)-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCCC(C)C.
What is the InChIKey of 2-methoxy-N-(3-methylbutyl)-4-nitroaniline?
The InChIKey is PPBTXFYFKGDGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(2)6-7-13-11-5-4-10(14(15)16)8-12(11)17-3/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 2-methoxy-N-(3-methylbutyl)-4-nitroaniline?
2-methoxy-N-(3-methylbutyl)-4-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(3-methylbutyl)-4-nitroaniline is sourced from PubChem (CID 43720047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).