(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine

C8H12ClNO — CID 89154072

IUPAC(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C(/CCl)OC
InChIInChI=1S/C8H12ClNO/c1-3-7(10)4-5-8(6-9)11-2/h3-5H,1,6,10H2,2H3/b7-4+,8-5+
InChIKeyGNOMGUYKUNAVOX-NSLJXJERSA-N
MW173.64 g/mol
LogP1.78
Rot. Bonds4

About (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine

(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine (PubChem CID 89154072) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine
PubChem CID89154072
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C(/CCl)OC
InChIInChI=1S/C8H12ClNO/c1-3-7(10)4-5-8(6-9)11-2/h3-5H,1,6,10H2,2H3/b7-4+,8-5+
InChIKeyGNOMGUYKUNAVOX-NSLJXJERSA-N
XLogP1.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine (CID 89154072) is (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine is C=C/C(N)=C\C=C(/CCl)OC.
What is the InChIKey of (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine?
The InChIKey is GNOMGUYKUNAVOX-NSLJXJERSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-3-7(10)4-5-8(6-9)11-2/h3-5H,1,6,10H2,2H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine?
(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine has a molecular weight of 173.64 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 89154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).