2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline

C13H20ClNO2 — CID 43712475

IUPAC2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
SMILESCOc1cc(Cl)c(NC(C)C(C)C)cc1OC
InChIInChI=1S/C13H20ClNO2/c1-8(2)9(3)15-11-7-13(17-5)12(16-4)6-10(11)14/h6-9,15H,1-5H3
InChIKeyVEQNFYDWGKNDRZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline

2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline (PubChem CID 43712475) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
PubChem CID43712475
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
SMILESCOc1cc(Cl)c(NC(C)C(C)C)cc1OC
InChIInChI=1S/C13H20ClNO2/c1-8(2)9(3)15-11-7-13(17-5)12(16-4)6-10(11)14/h6-9,15H,1-5H3
InChIKeyVEQNFYDWGKNDRZ-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43192175
2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
CID 115923136
4-chloro-3-methoxy-N-(3-methylbutan-2-yl)aniline
CID 107270569
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115923135
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
2-chloro-4,5-dimethoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66131103
2-chloro-4,5-dimethoxy-N-propylaniline
CID 43712569
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
1-(2-chloro-4,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43492723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline?
The IUPAC name of 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline (CID 43712475) is 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline is COc1cc(Cl)c(NC(C)C(C)C)cc1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline?
The InChIKey is VEQNFYDWGKNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-8(2)9(3)15-11-7-13(17-5)12(16-4)6-10(11)14/h6-9,15H,1-5H3.
What are the key properties of 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline?
2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline has a molecular weight of 257.76 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 43712475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).