1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine

C16H21N — CID 164919791

IUPAC1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine
SMILESC=C(C)c1ccc(N2CC(C)C2)cc1C(=C)C
InChIInChI=1S/C16H21N/c1-11(2)15-7-6-14(8-16(15)12(3)4)17-9-13(5)10-17/h6-8,13H,1,3,9-10H2,2,4-5H3
InChIKeyPUJSAFAGTACNDT-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.21
Rot. Bonds3

About 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine

1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine (PubChem CID 164919791) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine.

Molecular Properties

Compound Name1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine
PubChem CID164919791
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine
SMILESC=C(C)c1ccc(N2CC(C)C2)cc1C(=C)C
InChIInChI=1S/C16H21N/c1-11(2)15-7-6-14(8-16(15)12(3)4)17-9-13(5)10-17/h6-8,13H,1,3,9-10H2,2,4-5H3
InChIKeyPUJSAFAGTACNDT-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine?
The IUPAC name of 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine (CID 164919791) is 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine.
What is the SMILES notation for 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine?
The canonical SMILES for 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine is C=C(C)c1ccc(N2CC(C)C2)cc1C(=C)C.
What is the InChIKey of 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine?
The InChIKey is PUJSAFAGTACNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-11(2)15-7-6-14(8-16(15)12(3)4)17-9-13(5)10-17/h6-8,13H,1,3,9-10H2,2,4-5H3.
What are the key properties of 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine?
1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine has a molecular weight of 227.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(prop-1-en-2-yl)phenyl]-3-methylazetidine is sourced from PubChem (CID 164919791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).