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

C23H31ClN2 — CID 3051647

IUPACN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline
SMILESCC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H31ClN2/c1-23(2,3)19-10-12-21(13-11-19)26(22-9-7-8-20(24)18-22)17-16-25-14-5-4-6-15-25/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyKNRRFTRGWRECAN-UHFFFAOYSA-N
MW370.97 g/mol
LogP6.26
Rot. Bonds5

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

N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline (PubChem CID 3051647) has the molecular formula C23H31ClN2 and a molecular weight of 370.97 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline
PubChem CID3051647
Molecular FormulaC23H31ClN2
Molecular Weight370.97 g/mol
Exact Mass370.22
IUPAC NameN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline
SMILESCC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H31ClN2/c1-23(2,3)19-10-12-21(13-11-19)26(22-9-7-8-20(24)18-22)17-16-25-14-5-4-6-15-25/h7-13,18H,4-6,14-17H2,1-3H3
InChIKeyKNRRFTRGWRECAN-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline?
The IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline (CID 3051647) is N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline?
The canonical SMILES for N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline is CC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline?
The InChIKey is KNRRFTRGWRECAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2/c1-23(2,3)19-10-12-21(13-11-19)26(22-9-7-8-20(24)18-22)17-16-25-14-5-4-6-15-25/h7-13,18H,4-6,14-17H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline?
N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline has a molecular weight of 370.97 g/mol, XLogP of 6.26, 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-piperidin-1-ylethyl)aniline is sourced from PubChem (CID 3051647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).