(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine

C13H19ClN2 — CID 89127053

IUPAC(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(=C(C)\C=C(/N)Cl)[C@H]1CC2CCC1N2
InChIInChI=1S/C13H19ClN2/c1-3-10(8(2)6-13(14)15)11-7-9-4-5-12(11)16-9/h3,6,9,11-12,16H,1,4-5,7,15H2,2H3/b10-8+,13-6-/t9?,11-,12?/m1/s1
InChIKeyIGHCHLVWQLNYKL-RYESZXTLSA-N
MW238.76 g/mol
LogP2.67
Rot. Bonds3

About (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine

(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine (PubChem CID 89127053) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine
PubChem CID89127053
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(=C(C)\C=C(/N)Cl)[C@H]1CC2CCC1N2
InChIInChI=1S/C13H19ClN2/c1-3-10(8(2)6-13(14)15)11-7-9-4-5-12(11)16-9/h3,6,9,11-12,16H,1,4-5,7,15H2,2H3/b10-8+,13-6-/t9?,11-,12?/m1/s1
InChIKeyIGHCHLVWQLNYKL-RYESZXTLSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine (CID 89127053) is (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine is C=C/C(=C(C)\C=C(/N)Cl)[C@H]1CC2CCC1N2.
What is the InChIKey of (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine?
The InChIKey is IGHCHLVWQLNYKL-RYESZXTLSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-3-10(8(2)6-13(14)15)11-7-9-4-5-12(11)16-9/h3,6,9,11-12,16H,1,4-5,7,15H2,2H3/b10-8+,13-6-/t9?,11-,12?/m1/s1.
What are the key properties of (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine?
(1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine has a molecular weight of 238.76 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-chloro-3-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89127053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).