2-chloro-4-(3-methylbut-2-enoxy)aniline

C11H14ClNO — CID 107899486

IUPAC2-chloro-4-(3-methylbut-2-enoxy)aniline
SMILESCC(C)=CCOc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7H,6,13H2,1-2H3
InChIKeyRCWVPCGDRBOWHK-UHFFFAOYSA-N
MW211.69 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-4-(3-methylbut-2-enoxy)aniline

2-chloro-4-(3-methylbut-2-enoxy)aniline (PubChem CID 107899486) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 2-chloro-4-(3-methylbut-2-enoxy)aniline.

Molecular Properties

Compound Name2-chloro-4-(3-methylbut-2-enoxy)aniline
PubChem CID107899486
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name2-chloro-4-(3-methylbut-2-enoxy)aniline
SMILESCC(C)=CCOc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7H,6,13H2,1-2H3
InChIKeyRCWVPCGDRBOWHK-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
2-chloro-4-(4-methoxybutoxy)aniline
CID 104646773
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587870
2-chloro-4-[(4-methoxyphenyl)methoxy]aniline
CID 62113615
4-[2-(4-bromophenoxy)ethoxy]-2-chloroaniline
CID 62112283
2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium
CID 21418215
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
4-[(4-tert-butylphenyl)methoxy]-2-chloroaniline
CID 63404633
2-(4-amino-3-chlorophenoxy)-N-carbamoylacetamide
CID 62113951
2-methoxy-1-(methoxymethoxy)-4-(3-methylbut-2-enoxy)benzene
CID 11207483
2-chloro-4-propan-2-yloxyaniline
CID 62113434

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylbut-2-enoxy)aniline?
The IUPAC name of 2-chloro-4-(3-methylbut-2-enoxy)aniline (CID 107899486) is 2-chloro-4-(3-methylbut-2-enoxy)aniline.
What is the SMILES notation for 2-chloro-4-(3-methylbut-2-enoxy)aniline?
The canonical SMILES for 2-chloro-4-(3-methylbut-2-enoxy)aniline is CC(C)=CCOc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylbut-2-enoxy)aniline?
The InChIKey is RCWVPCGDRBOWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 2-chloro-4-(3-methylbut-2-enoxy)aniline?
2-chloro-4-(3-methylbut-2-enoxy)aniline has a molecular weight of 211.69 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylbut-2-enoxy)aniline is sourced from PubChem (CID 107899486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).