3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline

C13H19NO2 — CID 103604390

IUPAC3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
SMILESCOc1ccc(NCC=C(C)C)cc1OC
InChIInChI=1S/C13H19NO2/c1-10(2)7-8-14-11-5-6-12(15-3)13(9-11)16-4/h5-7,9,14H,8H2,1-4H3
InChIKeyWVMKNQUGVLAPOG-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.08
Rot. Bonds5

About 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline

3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline (PubChem CID 103604390) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
PubChem CID103604390
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
SMILESCOc1ccc(NCC=C(C)C)cc1OC
InChIInChI=1S/C13H19NO2/c1-10(2)7-8-14-11-5-6-12(15-3)13(9-11)16-4/h5-7,9,14H,8H2,1-4H3
InChIKeyWVMKNQUGVLAPOG-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-chloro-2-methylprop-2-enyl]-3,4-dimethoxyaniline
CID 106437326
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
3-(3-methylbut-2-enylamino)phenol
CID 130657504
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65211407
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
3-(3-amino-4-methoxyanilino)prop-1-en-1-ol
CID 68967625
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327345
4-methoxy-3-methyl-N-prop-2-enylaniline
CID 62140319

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline (CID 103604390) is 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline is COc1ccc(NCC=C(C)C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline?
The InChIKey is WVMKNQUGVLAPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)7-8-14-11-5-6-12(15-3)13(9-11)16-4/h5-7,9,14H,8H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline?
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline has a molecular weight of 221.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 103604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).