2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine

C20H21NO2 — CID 143272081

IUPAC2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)C1=C(c2ccccc2)CCC=C1
InChIInChI=1S/C13H12O2.C7H9N/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7/h1-3,5-7,9H,4,8H2,(H,14,15);1-5H,6,8H2
InChIKeyUAHKPAAQOCPNLY-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.02
Rot. Bonds3

About 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine

2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine (PubChem CID 143272081) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine.

Molecular Properties

Compound Name2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine
PubChem CID143272081
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)C1=C(c2ccccc2)CCC=C1
InChIInChI=1S/C13H12O2.C7H9N/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7/h1-3,5-7,9H,4,8H2,(H,14,15);1-5H,6,8H2
InChIKeyUAHKPAAQOCPNLY-UHFFFAOYSA-N
XLogP4.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

phenylmethanamine
CID 19864074
2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
CID 143566228
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;titanium(2+)
CID 21287655
phenylmethanamine;dodecahydrobromide
CID 175510511
sodium phenylmethanamine
CID 172793696
carbon dioxide;phenylmethanamine
CID 123245363
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
CID 174688914
CID 174688914
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054
1-phenylethanone;phenylmethanamine
CID 174700909
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765

Frequently Asked Questions

What is the IUPAC name of 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine?
The IUPAC name of 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine (CID 143272081) is 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine.
What is the SMILES notation for 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine?
The canonical SMILES for 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine is NCc1ccccc1.O=C(O)C1=C(c2ccccc2)CCC=C1.
What is the InChIKey of 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine?
The InChIKey is UAHKPAAQOCPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2.C7H9N/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7/h1-3,5-7,9H,4,8H2,(H,14,15);1-5H,6,8H2.
What are the key properties of 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine?
2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine has a molecular weight of 307.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 143272081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).