N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine

C14H14N+ — CID 136669247

IUPACN-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine
SMILES[H]/[C+]=C1\C=CCC=C1NCc1ccccc1
InChIInChI=1S/C14H14N/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13/h1-5,7-10,15H,6,11H2/q+1
InChIKeyURCDLLPIWNESFR-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.98
Rot. Bonds3

About N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine

N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine (PubChem CID 136669247) has the molecular formula C14H14N+ and a molecular weight of 196.27 g/mol. Its IUPAC name is N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine
PubChem CID136669247
Molecular FormulaC14H14N+
Molecular Weight196.27 g/mol
Exact Mass196.11
IUPAC NameN-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine
SMILES[H]/[C+]=C1\C=CCC=C1NCc1ccccc1
InChIInChI=1S/C14H14N/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13/h1-5,7-10,15H,6,11H2/q+1
InChIKeyURCDLLPIWNESFR-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine?
The IUPAC name of N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine (CID 136669247) is N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine.
What is the SMILES notation for N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine?
The canonical SMILES for N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine is [H]/[C+]=C1\C=CCC=C1NCc1ccccc1.
What is the InChIKey of N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine?
The InChIKey is URCDLLPIWNESFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N/c1-12-7-5-6-10-14(12)15-11-13-8-3-2-4-9-13/h1-5,7-10,15H,6,11H2/q+1.
What are the key properties of N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine?
N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine has a molecular weight of 196.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-methylidenecyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 136669247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).