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

C12H16ClN — CID 103604374

IUPAC2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClN/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3
InChIKeyYURKOEZPEJOGCE-UHFFFAOYSA-N
MW209.72 g/mol
LogP4.03
Rot. Bonds3

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

2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline (PubChem CID 103604374) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline
PubChem CID103604374
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClN/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3
InChIKeyYURKOEZPEJOGCE-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-(3-methylbut-2-enyl)aniline
CID 103604357
N'-(2-chloro-4-methylphenyl)ethane-1,2-diamine
CID 82504176
4-fluoro-2-methyl-N-(3-methylbut-2-enyl)aniline
CID 103604424
2-iodo-1-N-(3-methylbut-2-enyl)benzene-1,4-diamine
CID 106182064
N-(2-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 30734863
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772671
2-chloro-N-decyl-4-methylaniline
CID 63489010
2-(2-chloro-4-methylanilino)-1-(4-chlorophenyl)ethanol
CID 60724888
2-(2-chloro-4-methylanilino)-1-phenylethanol
CID 55026534
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
2,4,6-trimethyl-N-(3-methylbut-2-enyl)aniline
CID 58339600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline (CID 103604374) is 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline is CC(C)=CCNc1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline?
The InChIKey is YURKOEZPEJOGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-9(2)6-7-14-12-5-4-10(3)8-11(12)13/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline?
2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline has a molecular weight of 209.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 103604374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).