(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid

C21H23NO2 — CID 6443234

IUPAC(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid
SMILESCN(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+
InChIKeyDSPCPJFHUUUMEV-XBXARRHUSA-N
MW321.42 g/mol
LogP3.94
Rot. Bonds5

About (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid

(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid (PubChem CID 6443234) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid
PubChem CID6443234
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid
SMILESCN(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+
InChIKeyDSPCPJFHUUUMEV-XBXARRHUSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.94
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

Terbinafine
CID 1549008
Terbinafine Hydrochloride
CID 5282481
Hydroxy Terbinafine
CID 21917706
N-Desmethylhydroxyterbinafine
CID 21917707
N,6,6-Trimethyl-N-((naphthalen-1-yl)methyl)hept-2-en-4-yn-1-amine
CID 5402
N-((2Z)-6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethanamine
CID 1549006
N-(5,5-Dimethyl-3-hexyn-1-yl)-N-methyl-1-naphthalenemethanamine
CID 128499
1-Naphthalenemethanamine, N-(5,5-dimethyl-3-hexynyl)-N-ethyl-
CID 184484
Methyl-naphthalen-1-ylmethyl-non-2-en-4-ynyl-amine
CID 6479513
N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-4-yn-2-amine
CID 10017293
N,4,4-trimethyl-N-(naphthalen-1-ylmethyl)pent-2-yn-1-amine
CID 10333105
1-Naphthalenemethanamine, N-(6,6-dimethyl-4-heptynyl)-N-methyl-
CID 10447125

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid?
The IUPAC name of (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid (CID 6443234) is (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid?
The canonical SMILES for (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid is CN(C/C=C/C#CC(C)(C)C(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid?
The InChIKey is DSPCPJFHUUUMEV-XBXARRHUSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+.
What are the key properties of (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid?
(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid is sourced from PubChem (CID 6443234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).