(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine

C7H12ClNO — CID 89214877

IUPAC(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine
SMILESCOC/C=C(N)\C=C(/C)Cl
InChIInChI=1S/C7H12ClNO/c1-6(8)5-7(9)3-4-10-2/h3,5H,4,9H2,1-2H3/b6-5+,7-3+
InChIKeyPDAFVJDMIOMJKQ-SIZYMYPJSA-N
MW161.63 g/mol
LogP1.62
Rot. Bonds3

About (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine

(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine (PubChem CID 89214877) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine
PubChem CID89214877
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine
SMILESCOC/C=C(N)\C=C(/C)Cl
InChIInChI=1S/C7H12ClNO/c1-6(8)5-7(9)3-4-10-2/h3,5H,4,9H2,1-2H3/b6-5+,7-3+
InChIKeyPDAFVJDMIOMJKQ-SIZYMYPJSA-N
XLogP1.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine?
The IUPAC name of (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine (CID 89214877) is (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine is COC/C=C(N)\C=C(/C)Cl.
What is the InChIKey of (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine?
The InChIKey is PDAFVJDMIOMJKQ-SIZYMYPJSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-6(8)5-7(9)3-4-10-2/h3,5H,4,9H2,1-2H3/b6-5+,7-3+.
What are the key properties of (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine?
(2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine has a molecular weight of 161.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-1-methoxyhexa-2,4-dien-3-amine is sourced from PubChem (CID 89214877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).