N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine

C20H27N — CID 73430345

IUPACN,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
SMILESC=C(CN(C)CC=CC#CC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C20H27N/c1-17-10-12-19(13-11-17)18(2)16-21(6)15-9-7-8-14-20(3,4)5/h7,9-13H,2,15-16H2,1,3-6H3
InChIKeyQRLFRADJUUVJDW-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.55
Rot. Bonds5

About N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine

N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine (PubChem CID 73430345) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
PubChem CID73430345
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC NameN,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
SMILESC=C(CN(C)CC=CC#CC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C20H27N/c1-17-10-12-19(13-11-17)18(2)16-21(6)15-9-7-8-14-20(3,4)5/h7,9-13H,2,15-16H2,1,3-6H3
InChIKeyQRLFRADJUUVJDW-UHFFFAOYSA-N
XLogP4.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The IUPAC name of N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine (CID 73430345) is N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine is C=C(CN(C)CC=CC#CC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
The InChIKey is QRLFRADJUUVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-17-10-12-19(13-11-17)18(2)16-21(6)15-9-7-8-14-20(3,4)5/h7,9-13H,2,15-16H2,1,3-6H3.
What are the key properties of N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine?
N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,6,6-trimethyl-N-[2-(4-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 73430345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).