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

C23H32Cl2N2 — CID 3051646

IUPACN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride
SMILESCC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C23H31ClN2.ClH/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;1H
InChIKeyHBKGWOKNMAWWKD-UHFFFAOYSA-N
MW407.43 g/mol
LogP6.68
Rot. Bonds5

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

N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride (PubChem CID 3051646) has the molecular formula C23H32Cl2N2 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride
PubChem CID3051646
Molecular FormulaC23H32Cl2N2
Molecular Weight407.43 g/mol
Exact Mass406.19
IUPAC NameN-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride
SMILESCC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C23H31ClN2.ClH/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;1H
InChIKeyHBKGWOKNMAWWKD-UHFFFAOYSA-N
XLogP6.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 56.68
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-piperidin-1-ylethyl)aniline;hydrochloride?
The IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride (CID 3051646) is N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride?
The canonical SMILES for N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride is CC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride?
The InChIKey is HBKGWOKNMAWWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2.ClH/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;1H.
What are the key properties of N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride?
N-(4-tert-butylphenyl)-3-chloro-N-(2-piperidin-1-ylethyl)aniline;hydrochloride has a molecular weight of 407.43 g/mol, XLogP of 6.68, 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;hydrochloride is sourced from PubChem (CID 3051646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).