(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C21H24BrN — CID 15657404

IUPAC(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)cccc12
InChIInChI=1S/C21H24BrN/c1-21(2,3)14-6-5-7-15-23(4)16-17-10-8-12-19-18(17)11-9-13-20(19)22/h5,7-13H,15-16H2,1-4H3/b7-5+
InChIKeyDKBHDWKHHXSXLA-FNORWQNLSA-N
MW370.33 g/mol
LogP5.64
Rot. Bonds4

About (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 15657404) has the molecular formula C21H24BrN and a molecular weight of 370.33 g/mol. Its IUPAC name is (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID15657404
Molecular FormulaC21H24BrN
Molecular Weight370.33 g/mol
Exact Mass369.11
IUPAC Name(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)cccc12
InChIInChI=1S/C21H24BrN/c1-21(2,3)14-6-5-7-15-23(4)16-17-10-8-12-19-18(17)11-9-13-20(19)22/h5,7-13H,15-16H2,1-4H3/b7-5+
InChIKeyDKBHDWKHHXSXLA-FNORWQNLSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.64
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-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 15657404) is (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)cccc12.
What is the InChIKey of (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is DKBHDWKHHXSXLA-FNORWQNLSA-N. The full InChI is InChI=1S/C21H24BrN/c1-21(2,3)14-6-5-7-15-23(4)16-17-10-8-12-19-18(17)11-9-13-20(19)22/h5,7-13H,15-16H2,1-4H3/b7-5+.
What are the key properties of (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
(E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromonaphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 15657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).