N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline

C13H20N2O3 — CID 55211790

IUPACN-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCCC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-11-9-10(15(16)17)5-6-12(11)18-4/h5-6,9,14H,7-8H2,1-4H3
InChIKeyKHRQEOABVGQCQO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds5

About N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline

N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline (PubChem CID 55211790) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
PubChem CID55211790
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCCC(C)(C)C
InChIInChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-11-9-10(15(16)17)5-6-12(11)18-4/h5-6,9,14H,7-8H2,1-4H3
InChIKeyKHRQEOABVGQCQO-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
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

2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-butyl-2-methoxy-4-nitroaniline
CID 43720101

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline (CID 55211790) is N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline?
The InChIKey is KHRQEOABVGQCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-11-9-10(15(16)17)5-6-12(11)18-4/h5-6,9,14H,7-8H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline?
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline is sourced from PubChem (CID 55211790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).