4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline

C13H18ClNO — CID 114471885

IUPAC4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO/c1-9(2)5-6-15-12-7-10(3)11(14)8-13(12)16-4/h7-8,15H,1,5-6H2,2-4H3
InChIKeyHCKINGNEHMXPDB-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.04
Rot. Bonds5

About 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline

4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline (PubChem CID 114471885) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
PubChem CID114471885
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H18ClNO/c1-9(2)5-6-15-12-7-10(3)11(14)8-13(12)16-4/h7-8,15H,1,5-6H2,2-4H3
InChIKeyHCKINGNEHMXPDB-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
4-chloro-2-methoxy-5-methyl-N-(2-methylidenebutyl)aniline
CID 66044486
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-(4-chloro-2-methoxy-5-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038425
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471918
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036891
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chlorophenyl)propanamide
CID 109038015
3-(4-chloro-2-methoxy-5-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025345
3-(4-chloro-2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 109031086

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline (CID 114471885) is 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1cc(C)c(Cl)cc1OC.
What is the InChIKey of 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline?
The InChIKey is HCKINGNEHMXPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)5-6-15-12-7-10(3)11(14)8-13(12)16-4/h7-8,15H,1,5-6H2,2-4H3.
What are the key properties of 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline?
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline has a molecular weight of 239.75 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 114471885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).