(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid

C16H25NO2 — CID 143371791

IUPAC(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid
SMILESC=CC1C=CC=CC1/C=C(\C)C[C@@H](C)NC.O=CO
InChIInChI=1S/C15H23N.CH2O2/c1-5-14-8-6-7-9-15(14)11-12(2)10-13(3)16-4;2-1-3/h5-9,11,13-16H,1,10H2,2-4H3;1H,(H,2,3)/b12-11+;/t13-,14?,15?;/m1./s1
InChIKeyYIZYODANTZPRHV-LPZIQWBCSA-N
MW263.38 g/mol
LogP3.18
Rot. Bonds5

About (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid

(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid (PubChem CID 143371791) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid.

Molecular Properties

Compound Name(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid
PubChem CID143371791
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid
SMILESC=CC1C=CC=CC1/C=C(\C)C[C@@H](C)NC.O=CO
InChIInChI=1S/C15H23N.CH2O2/c1-5-14-8-6-7-9-15(14)11-12(2)10-13(3)16-4;2-1-3/h5-9,11,13-16H,1,10H2,2-4H3;1H,(H,2,3)/b12-11+;/t13-,14?,15?;/m1./s1
InChIKeyYIZYODANTZPRHV-LPZIQWBCSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid?
The IUPAC name of (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid (CID 143371791) is (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid.
What is the SMILES notation for (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid?
The canonical SMILES for (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid is C=CC1C=CC=CC1/C=C(\C)C[C@@H](C)NC.O=CO.
What is the InChIKey of (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid?
The InChIKey is YIZYODANTZPRHV-LPZIQWBCSA-N. The full InChI is InChI=1S/C15H23N.CH2O2/c1-5-14-8-6-7-9-15(14)11-12(2)10-13(3)16-4;2-1-3/h5-9,11,13-16H,1,10H2,2-4H3;1H,(H,2,3)/b12-11+;/t13-,14?,15?;/m1./s1.
What are the key properties of (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid?
(E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid has a molecular weight of 263.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(6-ethenylcyclohexa-2,4-dien-1-yl)-N,4-dimethylpent-4-en-2-amine;formic acid is sourced from PubChem (CID 143371791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).