propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate

C11H17NO2 — CID 123463817

IUPACpropyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC=C(CN)CC1
InChIInChI=1S/C11H17NO2/c1-2-7-14-11(13)10-5-3-9(8-12)4-6-10/h3,5H,2,4,6-8,12H2,1H3
InChIKeyRJEFATFUKHNCSA-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.54
Rot. Bonds4

About propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate

propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 123463817) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID123463817
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namepropyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC(=O)C1=CC=C(CN)CC1
InChIInChI=1S/C11H17NO2/c1-2-7-14-11(13)10-5-3-9(8-12)4-6-10/h3,5H,2,4,6-8,12H2,1H3
InChIKeyRJEFATFUKHNCSA-UHFFFAOYSA-N
XLogP1.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate (CID 123463817) is propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate is CCCOC(=O)C1=CC=C(CN)CC1.
What is the InChIKey of propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is RJEFATFUKHNCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-7-14-11(13)10-5-3-9(8-12)4-6-10/h3,5H,2,4,6-8,12H2,1H3.
What are the key properties of propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate?
propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(aminomethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123463817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).