2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline

C22H36ClN — CID 155647317

IUPAC2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline
SMILESC=Cc1c(C)c(C)c(CCCCCCCCCCCC)c(N)c1Cl
InChIInChI=1S/C22H36ClN/c1-5-7-8-9-10-11-12-13-14-15-16-20-18(4)17(3)19(6-2)21(23)22(20)24/h6H,2,5,7-16,24H2,1,3-4H3
InChIKeyBBQVAKYLFBMYIK-UHFFFAOYSA-N
MW349.99 g/mol
LogP7.65
Rot. Bonds12

About 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline

2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline (PubChem CID 155647317) has the molecular formula C22H36ClN and a molecular weight of 349.99 g/mol. Its IUPAC name is 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline.

Molecular Properties

Compound Name2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline
PubChem CID155647317
Molecular FormulaC22H36ClN
Molecular Weight349.99 g/mol
Exact Mass349.25
IUPAC Name2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline
SMILESC=Cc1c(C)c(C)c(CCCCCCCCCCCC)c(N)c1Cl
InChIInChI=1S/C22H36ClN/c1-5-7-8-9-10-11-12-13-14-15-16-20-18(4)17(3)19(6-2)21(23)22(20)24/h6H,2,5,7-16,24H2,1,3-4H3
InChIKeyBBQVAKYLFBMYIK-UHFFFAOYSA-N
XLogP7.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.99
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2,3-dimethylaniline
CID 21994743
2-Chloro-3,5,6-tris(fluoromethyl)aniline
CID 150815599
3-Chloro-2-ethyl-4-fluoro-5,6-dimethylaniline
CID 166756160
2-Chloro-4-fluoro-3,5-dimethyl-6-propan-2-ylaniline
CID 166765296
5-Chloro-3-ethyl-2-fluoro-4,6-dimethylaniline
CID 166814669
2-Chloro-5-fluoro-4,6-dimethyl-3-propan-2-ylaniline
CID 166851423
2-Chloro-6-ethyl-4-fluoro-3,5-dimethylaniline
CID 167081776
5-Chloro-4-fluoro-2,3-dimethyl-6-propan-2-ylaniline
CID 167081777
2-Chloro-3-ethyl-5-fluoro-4,6-dimethylaniline
CID 167152350
5-Chloro-2-fluoro-4,6-dimethyl-3-propan-2-ylaniline
CID 167152361
2-Chloro-6-fluoro-4,5-dimethyl-3-propan-2-ylaniline
CID 175624754
2-Chloro-3-ethyl-6-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 175631651

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline?
The IUPAC name of 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline (CID 155647317) is 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline.
What is the SMILES notation for 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline?
The canonical SMILES for 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline is C=Cc1c(C)c(C)c(CCCCCCCCCCCC)c(N)c1Cl.
What is the InChIKey of 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline?
The InChIKey is BBQVAKYLFBMYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN/c1-5-7-8-9-10-11-12-13-14-15-16-20-18(4)17(3)19(6-2)21(23)22(20)24/h6H,2,5,7-16,24H2,1,3-4H3.
What are the key properties of 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline?
2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline has a molecular weight of 349.99 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-dodecyl-3-ethenyl-4,5-dimethylaniline is sourced from PubChem (CID 155647317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).