N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline

C22H29ClN2 — CID 3051651

IUPACN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2/c1-22(2,3)18-9-11-20(12-10-18)25(16-15-24-13-4-5-14-24)21-8-6-7-19(23)17-21/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyBUDDUFHKNPMZFM-UHFFFAOYSA-N
MW356.94 g/mol
LogP5.87
Rot. Bonds5

About N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline

N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 3051651) has the molecular formula C22H29ClN2 and a molecular weight of 356.94 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID3051651
Molecular FormulaC22H29ClN2
Molecular Weight356.94 g/mol
Exact Mass356.20
IUPAC NameN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H29ClN2/c1-22(2,3)18-9-11-20(12-10-18)25(16-15-24-13-4-5-14-24)21-8-6-7-19(23)17-21/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyBUDDUFHKNPMZFM-UHFFFAOYSA-N
XLogP5.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 3051651) is N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline is CC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is BUDDUFHKNPMZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2/c1-22(2,3)18-9-11-20(12-10-18)25(16-15-24-13-4-5-14-24)21-8-6-7-19(23)17-21/h6-12,17H,4-5,13-16H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline?
N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 356.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 3051651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).