2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine

C13H22N2O — CID 103460178

IUPAC2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
SMILESCCC(C)(C)CNc1cc(OC)ccc1N
InChIInChI=1S/C13H22N2O/c1-5-13(2,3)9-15-12-8-10(16-4)6-7-11(12)14/h6-8,15H,5,9,14H2,1-4H3
InChIKeyQCQDYBYNESMBRS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds5

About 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine

2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine (PubChem CID 103460178) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
PubChem CID103460178
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
SMILESCCC(C)(C)CNc1cc(OC)ccc1N
InChIInChI=1S/C13H22N2O/c1-5-13(2,3)9-15-12-8-10(16-4)6-7-11(12)14/h6-8,15H,5,9,14H2,1-4H3
InChIKeyQCQDYBYNESMBRS-UHFFFAOYSA-N
XLogP3.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-N-(2,2,3,3-tetrafluoropropyl)benzene-1,2-diamine
CID 106290004
1-(2-amino-5-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250963
2-N-(2-ethylsulfonylethyl)-4-methoxybenzene-1,2-diamine
CID 114110496
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076
2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845814
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
2-(2-amino-5-methoxyanilino)-1-pyrrolidin-1-ylethanone
CID 113405856
N-(2-amino-5-methoxyphenyl)-2-tert-butylsulfanylacetamide
CID 63257845
2-(2-amino-5-methoxyanilino)ethylurea
CID 83116899
2-(2-amino-5-methoxyanilino)ethyl carbamate
CID 83202729
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine (CID 103460178) is 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine is CCC(C)(C)CNc1cc(OC)ccc1N.
What is the InChIKey of 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine?
The InChIKey is QCQDYBYNESMBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-13(2,3)9-15-12-8-10(16-4)6-7-11(12)14/h6-8,15H,5,9,14H2,1-4H3.
What are the key properties of 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine?
2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 103460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).