3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine

C17H22N2O — CID 63062068

IUPAC3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
SMILESCCC(C)Oc1cccc(Nc2cccc(N)c2C)c1
InChIInChI=1S/C17H22N2O/c1-4-12(2)20-15-8-5-7-14(11-15)19-17-10-6-9-16(18)13(17)3/h5-12,19H,4,18H2,1-3H3
InChIKeyYQTBLUWJBPSIHY-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.50
Rot. Bonds5

About 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine

3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine (PubChem CID 63062068) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
PubChem CID63062068
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
SMILESCCC(C)Oc1cccc(Nc2cccc(N)c2C)c1
InChIInChI=1S/C17H22N2O/c1-4-12(2)20-15-8-5-7-14(11-15)19-17-10-6-9-16(18)13(17)3/h5-12,19H,4,18H2,1-3H3
InChIKeyYQTBLUWJBPSIHY-UHFFFAOYSA-N
XLogP4.50
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.50
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-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554865
1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590295
3-N-(3-methoxyphenyl)-2-methylbenzene-1,3-diamine
CID 63077298
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
CID 104711861
2-N-(3-butan-2-yloxyphenyl)-6-methylpyridine-2,3-diamine
CID 81133161
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
4-N-(3-butan-2-yloxyphenyl)-2-methyl-1H-imidazole-4,5-diamine
CID 55060202
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
3-N-(3-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077124
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine (CID 63062068) is 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine is CCC(C)Oc1cccc(Nc2cccc(N)c2C)c1.
What is the InChIKey of 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine?
The InChIKey is YQTBLUWJBPSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-12(2)20-15-8-5-7-14(11-15)19-17-10-6-9-16(18)13(17)3/h5-12,19H,4,18H2,1-3H3.
What are the key properties of 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine?
3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine has a molecular weight of 270.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 63062068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).