N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C20H27NO — CID 73430353

IUPACN-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESC=C(CN(C)CC=CC#CC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C20H27NO/c1-17(18-12-8-9-13-19(18)22-6)16-21(5)15-11-7-10-14-20(2,3)4/h7-9,11-13H,1,15-16H2,2-6H3
InChIKeyOFULRFIPAVRRDK-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 73430353) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID73430353
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESC=C(CN(C)CC=CC#CC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C20H27NO/c1-17(18-12-8-9-13-19(18)22-6)16-21(5)15-11-7-10-14-20(2,3)4/h7-9,11-13H,1,15-16H2,2-6H3
InChIKeyOFULRFIPAVRRDK-UHFFFAOYSA-N
XLogP4.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 73430353) is N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is C=C(CN(C)CC=CC#CC(C)(C)C)c1ccccc1OC.
What is the InChIKey of N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is OFULRFIPAVRRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-17(18-12-8-9-13-19(18)22-6)16-21(5)15-11-7-10-14-20(2,3)4/h7-9,11-13H,1,15-16H2,2-6H3.
What are the key properties of N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 297.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)prop-2-enyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 73430353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).