(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine

C22H27N — CID 15657432

IUPAC(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
SMILESCc1ccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc2c1
InChIInChI=1S/C22H27N/c1-18-12-13-21-19(16-18)10-9-11-20(21)17-23(5)15-8-6-7-14-22(2,3)4/h6,8-13,16H,15,17H2,1-5H3/b8-6+
InChIKeyGVPIJENPYWAFFO-SOFGYWHQSA-N
MW305.47 g/mol
LogP5.19
Rot. Bonds4

About (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine

(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine (PubChem CID 15657432) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
PubChem CID15657432
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
SMILESCc1ccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc2c1
InChIInChI=1S/C22H27N/c1-18-12-13-21-19(16-18)10-9-11-20(21)17-23(5)15-8-6-7-14-22(2,3)4/h6,8-13,16H,15,17H2,1-5H3/b8-6+
InChIKeyGVPIJENPYWAFFO-SOFGYWHQSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.19
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 (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine (CID 15657432) is (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine is Cc1ccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc2c1.
What is the InChIKey of (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The InChIKey is GVPIJENPYWAFFO-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H27N/c1-18-12-13-21-19(16-18)10-9-11-20(21)17-23(5)15-8-6-7-14-22(2,3)4/h6,8-13,16H,15,17H2,1-5H3/b8-6+.
What are the key properties of (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
(E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine has a molecular weight of 305.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,6,6-trimethyl-N-[(6-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 15657432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).