2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline

C13H19NO2 — CID 114471918

IUPAC2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO2/c1-10(2)7-8-14-12-9-11(15-3)5-6-13(12)16-4/h5-6,9,14H,1,7-8H2,2-4H3
InChIKeyHHXJVOHZGRHLFI-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.08
Rot. Bonds6

About 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline

2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline (PubChem CID 114471918) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
PubChem CID114471918
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(OC)ccc1OC
InChIInChI=1S/C13H19NO2/c1-10(2)7-8-14-12-9-11(15-3)5-6-13(12)16-4/h5-6,9,14H,1,7-8H2,2-4H3
InChIKeyHHXJVOHZGRHLFI-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 109022353
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
2,5-dimethoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 103033084
N'-(2,5-dimethoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806144
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885
3-(2,5-dimethoxyanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028189
N-(2,6-diethylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109037085
3-(2,5-dimethoxyanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109040419
3-chloro-4-methoxy-N-(3-methylbut-3-enyl)aniline
CID 114471881
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline (CID 114471918) is 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1cc(OC)ccc1OC.
What is the InChIKey of 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline?
The InChIKey is HHXJVOHZGRHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)7-8-14-12-9-11(15-3)5-6-13(12)16-4/h5-6,9,14H,1,7-8H2,2-4H3.
What are the key properties of 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline?
2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline has a molecular weight of 221.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 114471918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).