N-phenylcyclohepta-1,4,6-trien-1-amine

C13H13N — CID 142428627

IUPACN-phenylcyclohepta-1,4,6-trien-1-amine
SMILESC1=CCC=C(Nc2ccccc2)C=C1
InChIInChI=1S/C13H13N/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13/h1-4,6-11,14H,5H2
InChIKeyKDLZTQWCUAFVOK-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.50
Rot. Bonds2

About N-phenylcyclohepta-1,4,6-trien-1-amine

N-phenylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142428627) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is N-phenylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-phenylcyclohepta-1,4,6-trien-1-amine
PubChem CID142428627
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC NameN-phenylcyclohepta-1,4,6-trien-1-amine
SMILESC1=CCC=C(Nc2ccccc2)C=C1
InChIInChI=1S/C13H13N/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13/h1-4,6-11,14H,5H2
InChIKeyKDLZTQWCUAFVOK-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 7472
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CID 7096

Frequently Asked Questions

What is the IUPAC name of N-phenylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-phenylcyclohepta-1,4,6-trien-1-amine (CID 142428627) is N-phenylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-phenylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-phenylcyclohepta-1,4,6-trien-1-amine is C1=CCC=C(Nc2ccccc2)C=C1.
What is the InChIKey of N-phenylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is KDLZTQWCUAFVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13/h1-4,6-11,14H,5H2.
What are the key properties of N-phenylcyclohepta-1,4,6-trien-1-amine?
N-phenylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 183.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142428627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).