N-benzyl-4-tert-butyl-2-chloroaniline

C17H20ClN — CID 164683798

IUPACN-benzyl-4-tert-butyl-2-chloroaniline
SMILESCC(C)(C)c1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClN/c1-17(2,3)14-9-10-16(15(18)11-14)19-12-13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3
InChIKeyWGVVVZICOJKXDN-UHFFFAOYSA-N
MW273.81 g/mol
LogP5.25
Rot. Bonds3

About N-benzyl-4-tert-butyl-2-chloroaniline

N-benzyl-4-tert-butyl-2-chloroaniline (PubChem CID 164683798) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is N-benzyl-4-tert-butyl-2-chloroaniline.

Molecular Properties

Compound NameN-benzyl-4-tert-butyl-2-chloroaniline
PubChem CID164683798
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC NameN-benzyl-4-tert-butyl-2-chloroaniline
SMILESCC(C)(C)c1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C17H20ClN/c1-17(2,3)14-9-10-16(15(18)11-14)19-12-13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3
InChIKeyWGVVVZICOJKXDN-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-chloroaniline
CID 76281
N-(3-Chloro-P-tolyl)-4-methylbenzylamine
CID 292905
(2-{4-[(2-Chloro-benzylamino)-methyl]-cyclohexyl}-ethyl)-(2-chloro-phenyl)-amine
CID 44398036
N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 4228306
N-Alpha-(4-chlorophenyl)-N4,N4-dimethyltoluene-alpha,4-diamine
CID 292416
N-[(4-chlorophenyl)methyl]aniline
CID 10632581
Acetamide, N,N'-[methylenebis(2-chloro-4,1-phenylene)]bis-
CID 150346
4-[(4-chloroanilino)methyl]-N,N-diethylaniline
CID 834671
N-Alpha-(3-chloro-para-tolyl)-N4,N4-dimethyl-alpha,4-toluenediamine
CID 5130172
Phenethylamine, 3-chloro-4-piperidino-, hydrochloride
CID 3054966
Phenethylamine, 3-chloro-beta-methyl-4-piperidino-, dihydrochloride
CID 217332
N-(2-Chlorophenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 23324799

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-tert-butyl-2-chloroaniline?
The IUPAC name of N-benzyl-4-tert-butyl-2-chloroaniline (CID 164683798) is N-benzyl-4-tert-butyl-2-chloroaniline.
What is the SMILES notation for N-benzyl-4-tert-butyl-2-chloroaniline?
The canonical SMILES for N-benzyl-4-tert-butyl-2-chloroaniline is CC(C)(C)c1ccc(NCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-benzyl-4-tert-butyl-2-chloroaniline?
The InChIKey is WGVVVZICOJKXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-17(2,3)14-9-10-16(15(18)11-14)19-12-13-7-5-4-6-8-13/h4-11,19H,12H2,1-3H3.
What are the key properties of N-benzyl-4-tert-butyl-2-chloroaniline?
N-benzyl-4-tert-butyl-2-chloroaniline has a molecular weight of 273.81 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-tert-butyl-2-chloroaniline is sourced from PubChem (CID 164683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).