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

C22H30Cl2N2 — CID 3051650

IUPACN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
SMILESCC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C22H29ClN2.ClH/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;1H
InChIKeyDKXZUTXPWLBUMB-UHFFFAOYSA-N
MW393.40 g/mol
LogP6.29
Rot. Bonds5

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

N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride (PubChem CID 3051650) has the molecular formula C22H30Cl2N2 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
PubChem CID3051650
Molecular FormulaC22H30Cl2N2
Molecular Weight393.40 g/mol
Exact Mass392.18
IUPAC NameN-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride
SMILESCC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C22H29ClN2.ClH/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;1H
InChIKeyDKXZUTXPWLBUMB-UHFFFAOYSA-N
XLogP6.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 56.29
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;hydrochloride?
The IUPAC name of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride (CID 3051650) is N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
The canonical SMILES for N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride is CC(C)(C)c1ccc(N(CCN2CCCC2)c2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
The InChIKey is DKXZUTXPWLBUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2.ClH/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;1H.
What are the key properties of N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride?
N-(4-tert-butylphenyl)-3-chloro-N-(2-pyrrolidin-1-ylethyl)aniline;hydrochloride has a molecular weight of 393.40 g/mol, XLogP of 6.29, 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;hydrochloride is sourced from PubChem (CID 3051650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).