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

C21H28N2 — CID 87544603

IUPACazane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.N
InChIInChI=1S/C21H25N.H3N/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;1H3/b9-5+;
InChIKeyWDLAAQPDMMPHEI-SZKNIZGXSA-N
MW308.47 g/mol
LogP5.04
Rot. Bonds4

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

azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (PubChem CID 87544603) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Nameazane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
PubChem CID87544603
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Nameazane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.N
InChIInChI=1S/C21H25N.H3N/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;1H3/b9-5+;
InChIKeyWDLAAQPDMMPHEI-SZKNIZGXSA-N
XLogP5.04
TPSA38.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine chloride
CID 71296891
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)-N-(trideuteriomethyl)hept-2-en-4-yn-1-amine
CID 131674219
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
(E)-1-chloro-6,6-dimethylhept-2-en-4-yne;methane;N-methyl-1-naphthalen-1-ylmethanamine;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine;triiodide;hydroiodide
CID 161241555
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
N-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N-(naphthalen-1-ylmethyl)ethanimidamide
CID 11232393
1,1-dideuterio-N-[dideuterio(naphthalen-1-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 91135010
(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 45262810
2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
CID 90735293
N,6,6-trimethyl-N-[(2-prop-1-en-2-ylphenyl)methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 73447806
hydron;(E)-N-methyl-N-(naphthalen-1-ylmethyl)-3-phenylprop-2-en-1-amine;chloride
CID 67108133

Frequently Asked Questions

What is the IUPAC name of azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The IUPAC name of azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine (CID 87544603) is azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine.
What is the SMILES notation for azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The canonical SMILES for azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.N.
What is the InChIKey of azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
The InChIKey is WDLAAQPDMMPHEI-SZKNIZGXSA-N. The full InChI is InChI=1S/C21H25N.H3N/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;1H3/b9-5+;.
What are the key properties of azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine?
azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine has a molecular weight of 308.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine is sourced from PubChem (CID 87544603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).