2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine

C16H23N3 — CID 138712121

IUPAC2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine
SMILESC(=C/C1CN1NCC1CCNCC1)\c1ccccc1
InChIInChI=1S/C16H23N3/c1-2-4-14(5-3-1)6-7-16-13-19(16)18-12-15-8-10-17-11-9-15/h1-7,15-18H,8-13H2/b7-6+
InChIKeyJHLJCBWVSNCUBH-VOTSOKGWSA-N
MW257.38 g/mol
LogP1.89
Rot. Bonds5

About 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine

2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine (PubChem CID 138712121) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine
PubChem CID138712121
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine
SMILESC(=C/C1CN1NCC1CCNCC1)\c1ccccc1
InChIInChI=1S/C16H23N3/c1-2-4-14(5-3-1)6-7-16-13-19(16)18-12-15-8-10-17-11-9-15/h1-7,15-18H,8-13H2/b7-6+
InChIKeyJHLJCBWVSNCUBH-VOTSOKGWSA-N
XLogP1.89
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine?
The IUPAC name of 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine (CID 138712121) is 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine is C(=C/C1CN1NCC1CCNCC1)\c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine?
The InChIKey is JHLJCBWVSNCUBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-4-14(5-3-1)6-7-16-13-19(16)18-12-15-8-10-17-11-9-15/h1-7,15-18H,8-13H2/b7-6+.
What are the key properties of 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine?
2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine has a molecular weight of 257.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-N-(piperidin-4-ylmethyl)aziridin-1-amine is sourced from PubChem (CID 138712121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).