N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide

C22H29ClN2 — CID 169365728

IUPACN'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2/N=C(/N)CCl)cc1
InChIInChI=1S/C22H29ClN2/c1-21(2,3)16-9-7-15(8-10-16)18-12-11-17(22(4,5)6)13-19(18)25-20(24)14-23/h7-13H,14H2,1-6H3,(H2,24,25)
InChIKeyOATDLTCYTHHHHH-UHFFFAOYSA-N
MW356.94 g/mol
LogP6.18
Rot. Bonds3

About N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide

N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide (PubChem CID 169365728) has the molecular formula C22H29ClN2 and a molecular weight of 356.94 g/mol. Its IUPAC name is N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
PubChem CID169365728
Molecular FormulaC22H29ClN2
Molecular Weight356.94 g/mol
Exact Mass356.20
IUPAC NameN'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2/N=C(/N)CCl)cc1
InChIInChI=1S/C22H29ClN2/c1-21(2,3)16-9-7-15(8-10-16)18-12-11-17(22(4,5)6)13-19(18)25-20(24)14-23/h7-13H,14H2,1-6H3,(H2,24,25)
InChIKeyOATDLTCYTHHHHH-UHFFFAOYSA-N
XLogP6.18
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
N'-[4-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
CID 169368793
2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169368162
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
N'-(4-acetyl-2-tert-butylphenyl)-2-chloroethanimidamide
CID 169366148
2-[4-(2-amino-5-tert-butylphenyl)phenyl]-4-tert-butylaniline
CID 52936811
N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide
CID 169367535
2-chloro-N'-(2,4-dimethylphenyl)ethanimidamide
CID 169365317
[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]phosphane
CID 134970841
4-tert-butyl-2-(4-tert-butylphenyl)-1-chlorobenzene
CID 176593095
4-(4-tert-butylphenyl)benzene-1,3-diol
CID 57237092

Frequently Asked Questions

What is the IUPAC name of N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide (CID 169365728) is N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2/N=C(/N)CCl)cc1.
What is the InChIKey of N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide?
The InChIKey is OATDLTCYTHHHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2/c1-21(2,3)16-9-7-15(8-10-16)18-12-11-17(22(4,5)6)13-19(18)25-20(24)14-23/h7-13H,14H2,1-6H3,(H2,24,25).
What are the key properties of N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide?
N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide has a molecular weight of 356.94 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169365728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).