1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine

C16H24ClN — CID 82214702

IUPAC1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
SMILESCC(C)(C)c1ccc(C(Cl)CN2CCCC2)cc1
InChIInChI=1S/C16H24ClN/c1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyKUUMZCYTXVBPFX-UHFFFAOYSA-N
MW265.83 g/mol
LogP4.36
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine

1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine (PubChem CID 82214702) has the molecular formula C16H24ClN and a molecular weight of 265.83 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
PubChem CID82214702
Molecular FormulaC16H24ClN
Molecular Weight265.83 g/mol
Exact Mass265.16
IUPAC Name1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
SMILESCC(C)(C)c1ccc(C(Cl)CN2CCCC2)cc1
InChIInChI=1S/C16H24ClN/c1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyKUUMZCYTXVBPFX-UHFFFAOYSA-N
XLogP4.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-tert-butylphenyl)propyl]piperidine
CID 73116860
1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine
CID 82214703
4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline
CID 82215457
4-(1-chloro-2-piperidin-1-ylethyl)-N,N-dimethylaniline
CID 82215482
1-(4-tert-butylphenyl)-N-ethyl-2-piperidin-1-ylethanamine
CID 63466191
1-(azepan-1-yl)-3-(4-tert-butylphenyl)propan-2-amine;dihydrochloride
CID 10155485
1-(2-chloro-2-naphthalen-2-ylethyl)piperidine
CID 82214628
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[2-chloro-2-(4-methoxyphenyl)ethyl]-4-methylpiperazine
CID 82214808
1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene
CID 63833834
2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethanol
CID 82086606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine (CID 82214702) is 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine is CC(C)(C)c1ccc(C(Cl)CN2CCCC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine?
The InChIKey is KUUMZCYTXVBPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN/c1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18/h6-9,15H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine?
1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine has a molecular weight of 265.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine is sourced from PubChem (CID 82214702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).