N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride

C21H25ClN- — CID 71296891

IUPACN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/p-1
InChIKeyBWMISRWJRUSYEX-UHFFFAOYSA-M
MW326.89 g/mol
LogP1.88
Rot. Bonds4

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

N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride (PubChem CID 71296891) has the molecular formula C21H25ClN- and a molecular weight of 326.89 g/mol. Its IUPAC name is N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride.

Molecular Properties

Compound NameN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
PubChem CID71296891
Molecular FormulaC21H25ClN-
Molecular Weight326.89 g/mol
Exact Mass326.17
IUPAC NameN,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
SMILESCN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/p-1
InChIKeyBWMISRWJRUSYEX-UHFFFAOYSA-M
XLogP1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 51.88
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-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride?
The IUPAC name of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride (CID 71296891) is N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride.
What is the SMILES notation for N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride?
The canonical SMILES for N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride is CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12.[Cl-].
What is the InChIKey of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride?
The InChIKey is BWMISRWJRUSYEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/p-1.
What are the key properties of N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride?
N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride has a molecular weight of 326.89 g/mol, XLogP of 1.88, 4 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-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride is sourced from PubChem (CID 71296891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).