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

C22H27N — CID 15657427

IUPAC(E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
SMILESCc1ccc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H27N/c1-18-13-14-19(21-12-8-7-11-20(18)21)17-23(5)16-10-6-9-15-22(2,3)4/h6-8,10-14H,16-17H2,1-5H3/b10-6+
InChIKeyDRWRMSGOBQMKBI-UXBLZVDNSA-N
MW305.47 g/mol
LogP5.19
Rot. Bonds4

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

(E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine (PubChem CID 15657427) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
PubChem CID15657427
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name(E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine
SMILESCc1ccc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc12
InChIInChI=1S/C22H27N/c1-18-13-14-19(21-12-8-7-11-20(18)21)17-23(5)16-10-6-9-15-22(2,3)4/h6-8,10-14H,16-17H2,1-5H3/b10-6+
InChIKeyDRWRMSGOBQMKBI-UXBLZVDNSA-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-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine (CID 15657427) is (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine is Cc1ccc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc12.
What is the InChIKey of (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
The InChIKey is DRWRMSGOBQMKBI-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H27N/c1-18-13-14-19(21-12-8-7-11-20(18)21)17-23(5)16-10-6-9-15-22(2,3)4/h6-8,10-14H,16-17H2,1-5H3/b10-6+.
What are the key properties of (E)-N,6,6-trimethyl-N-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine?
(E)-N,6,6-trimethyl-N-[(4-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-[(4-methylnaphthalen-1-yl)methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 15657427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).