tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid

C18H26Cl2N2O2 — CID 69495952

IUPACtert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
SMILESC=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O2/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24)
InChIKeyJPPIKEKNOYZXLP-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid

tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid (PubChem CID 69495952) has the molecular formula C18H26Cl2N2O2 and a molecular weight of 373.32 g/mol. Its IUPAC name is tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
PubChem CID69495952
Molecular FormulaC18H26Cl2N2O2
Molecular Weight373.32 g/mol
Exact Mass372.14
IUPAC Nametert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
SMILESC=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2N2O2/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24)
InChIKeyJPPIKEKNOYZXLP-UHFFFAOYSA-N
XLogP4.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid (CID 69495952) is tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid is C=CCC(CNC)(CN(C(=O)O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid?
The InChIKey is JPPIKEKNOYZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2/c1-6-9-18(11-21-5,12-22(16(23)24)17(2,3)4)13-7-8-14(19)15(20)10-13/h6-8,10,21H,1,9,11-12H2,2-5H3,(H,23,24).
What are the key properties of tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid?
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid has a molecular weight of 373.32 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid is sourced from PubChem (CID 69495952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).