(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

C20H23N — CID 6443233

IUPAC(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#C/C=C/CNCc1cccc2ccccc12
InChIInChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+
InChIKeyIZJZLXQHMWUCIC-XBXARRHUSA-N
MW277.41 g/mol
LogP4.54
Rot. Bonds4

About (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (PubChem CID 6443233) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
PubChem CID6443233
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCC(C)(C)C#C/C=C/CNCc1cccc2ccccc12
InChIInChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+
InChIKeyIZJZLXQHMWUCIC-XBXARRHUSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (CID 6443233) is (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12.
What is the InChIKey of (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The InChIKey is IZJZLXQHMWUCIC-XBXARRHUSA-N. The full InChI is InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+.
What are the key properties of (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine has a molecular weight of 277.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 6443233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).