2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline

C15H23BrN2 — CID 82968827

IUPAC2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline
SMILESC=CCN(c1cc(Br)ccc1C(C)N)C(C)(C)C
InChIInChI=1S/C15H23BrN2/c1-6-9-18(15(3,4)5)14-10-12(16)7-8-13(14)11(2)17/h6-8,10-11H,1,9,17H2,2-5H3
InChIKeyLOXJCAFMZZIANC-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.26
Rot. Bonds4

About 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline

2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline (PubChem CID 82968827) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline
PubChem CID82968827
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline
SMILESC=CCN(c1cc(Br)ccc1C(C)N)C(C)(C)C
InChIInChI=1S/C15H23BrN2/c1-6-9-18(15(3,4)5)14-10-12(16)7-8-13(14)11(2)17/h6-8,10-11H,1,9,17H2,2-5H3
InChIKeyLOXJCAFMZZIANC-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline?
The IUPAC name of 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline (CID 82968827) is 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline.
What is the SMILES notation for 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline?
The canonical SMILES for 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline is C=CCN(c1cc(Br)ccc1C(C)N)C(C)(C)C.
What is the InChIKey of 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline?
The InChIKey is LOXJCAFMZZIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-6-9-18(15(3,4)5)14-10-12(16)7-8-13(14)11(2)17/h6-8,10-11H,1,9,17H2,2-5H3.
What are the key properties of 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline?
2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline has a molecular weight of 311.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-bromo-N-tert-butyl-N-prop-2-enylaniline is sourced from PubChem (CID 82968827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).