3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine

C24H36ClN — CID 126490539

IUPAC3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
SMILESC=C(CCC)CC(=C)N1CCC(CCc2ccc(Cl)cc2C(C)(C)C)C1
InChIInChI=1S/C24H36ClN/c1-7-8-18(2)15-19(3)26-14-13-20(17-26)9-10-21-11-12-22(25)16-23(21)24(4,5)6/h11-12,16,20H,2-3,7-10,13-15,17H2,1,4-6H3
InChIKeyJCHLHYVLCLQXKS-UHFFFAOYSA-N
MW374.01 g/mol
LogP7.15
Rot. Bonds8

About 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine

3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine (PubChem CID 126490539) has the molecular formula C24H36ClN and a molecular weight of 374.01 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
PubChem CID126490539
Molecular FormulaC24H36ClN
Molecular Weight374.01 g/mol
Exact Mass373.25
IUPAC Name3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
SMILESC=C(CCC)CC(=C)N1CCC(CCc2ccc(Cl)cc2C(C)(C)C)C1
InChIInChI=1S/C24H36ClN/c1-7-8-18(2)15-19(3)26-14-13-20(17-26)9-10-21-11-12-22(25)16-23(21)24(4,5)6/h11-12,16,20H,2-3,7-10,13-15,17H2,1,4-6H3
InChIKeyJCHLHYVLCLQXKS-UHFFFAOYSA-N
XLogP7.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.01
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490745
3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
CID 126490336
1-[1-[1-[4-[2-(2-tert-butyl-4-fluorophenyl)ethyl]piperidin-1-yl]ethenyl]cyclopropyl]ethenol
CID 126490523
(5-chloro-2-hydrazinylphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113418780
N-[[5-chloro-2-(3-propylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114853511
[5-chloro-2-(propylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115967017
N-[(2,4-dichlorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60856676
[4-chloro-2-(4-propylpiperidin-1-yl)phenyl]methanamine
CID 63081802
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 115761800
[4-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methanol
CID 114845335

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The IUPAC name of 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine (CID 126490539) is 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine.
What is the SMILES notation for 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The canonical SMILES for 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine is C=C(CCC)CC(=C)N1CCC(CCc2ccc(Cl)cc2C(C)(C)C)C1.
What is the InChIKey of 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The InChIKey is JCHLHYVLCLQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN/c1-7-8-18(2)15-19(3)26-14-13-20(17-26)9-10-21-11-12-22(25)16-23(21)24(4,5)6/h11-12,16,20H,2-3,7-10,13-15,17H2,1,4-6H3.
What are the key properties of 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine has a molecular weight of 374.01 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine is sourced from PubChem (CID 126490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).