2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine

C11H14ClN — CID 154979128

IUPAC2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine
SMILESC=CC(=C)CNC1=C(Cl)CCC=C1
InChIInChI=1S/C11H14ClN/c1-3-9(2)8-13-11-7-5-4-6-10(11)12/h3,5,7,13H,1-2,4,6,8H2
InChIKeyPYVFYIITTHXVNZ-UHFFFAOYSA-N
MW195.69 g/mol
LogP3.12
Rot. Bonds4

About 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine

2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine (PubChem CID 154979128) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine
PubChem CID154979128
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine
SMILESC=CC(=C)CNC1=C(Cl)CCC=C1
InChIInChI=1S/C11H14ClN/c1-3-9(2)8-13-11-7-5-4-6-10(11)12/h3,5,7,13H,1-2,4,6,8H2
InChIKeyPYVFYIITTHXVNZ-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine (CID 154979128) is 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine is C=CC(=C)CNC1=C(Cl)CCC=C1.
What is the InChIKey of 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is PYVFYIITTHXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-3-9(2)8-13-11-7-5-4-6-10(11)12/h3,5,7,13H,1-2,4,6,8H2.
What are the key properties of 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine?
2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 195.69 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154979128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).