2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide

C14H16N2O — CID 143566228

IUPAC2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESNCc1ccc(C2=C(C(N)=O)CCC=C2)cc1
InChIInChI=1S/C14H16N2O/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1,3,5-8H,2,4,9,15H2,(H2,16,17)
InChIKeyFNPYALKHHBHUCG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds3

About 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide

2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 143566228) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID143566228
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESNCc1ccc(C2=C(C(N)=O)CCC=C2)cc1
InChIInChI=1S/C14H16N2O/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1,3,5-8H,2,4,9,15H2,(H2,16,17)
InChIKeyFNPYALKHHBHUCG-UHFFFAOYSA-N
XLogP1.73
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide (CID 143566228) is 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide is NCc1ccc(C2=C(C(N)=O)CCC=C2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is FNPYALKHHBHUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1,3,5-8H,2,4,9,15H2,(H2,16,17).
What are the key properties of 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide?
2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 228.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 143566228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).