4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline

C13H17Cl2N — CID 79168001

IUPAC4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
SMILESCC(C)(C)c1ccc(NCC(Cl)=CCl)cc1
InChIInChI=1S/C13H17Cl2N/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-8,16H,9H2,1-3H3
InChIKeyNOQDDZDJXNLQKW-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.72
Rot. Bonds3

About 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline

4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline (PubChem CID 79168001) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
PubChem CID79168001
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
SMILESCC(C)(C)c1ccc(NCC(Cl)=CCl)cc1
InChIInChI=1S/C13H17Cl2N/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-8,16H,9H2,1-3H3
InChIKeyNOQDDZDJXNLQKW-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(2,3-dichloroprop-2-enyl)aniline
CID 79168299
N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline
CID 79167267
3-bromo-N-(2,3-dichloroprop-2-enyl)-5-(trifluoromethyl)aniline
CID 79168329
2-(4-tert-butylanilino)-N-cyclopropylacetamide
CID 28571999
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
(4-tert-butylanilino)methanethiol
CID 88942833
4-tert-butyl-N-but-2-ynylaniline
CID 62309729
2-(4-tert-butylanilino)-N-(2-methylpropyl)acetamide
CID 28571980
N-[4-[(4-tert-butylphenyl)methylamino]phenyl]-2-(dimethylamino)acetamide
CID 166195697
1-tert-butyl-4-[(E)-1-chloroprop-1-en-2-yl]benzene
CID 147586552
2,3-dichloro-N-(2,3-dichloroprop-2-enyl)aniline
CID 79167531
1-(4-tert-butylanilino)-2-phenylpropan-2-ol
CID 62373659

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline?
The IUPAC name of 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline (CID 79168001) is 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline.
What is the SMILES notation for 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline?
The canonical SMILES for 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline is CC(C)(C)c1ccc(NCC(Cl)=CCl)cc1.
What is the InChIKey of 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline?
The InChIKey is NOQDDZDJXNLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-8,16H,9H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline?
4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline has a molecular weight of 258.19 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline is sourced from PubChem (CID 79168001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).