(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine

C13H16ClNO — CID 146163936

IUPAC(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine
SMILESC=CCC(/C=C/c1ccc(Cl)cc1)NOC
InChIInChI=1S/C13H16ClNO/c1-3-4-13(15-16-2)10-7-11-5-8-12(14)9-6-11/h3,5-10,13,15H,1,4H2,2H3/b10-7+
InChIKeyDNDFHGGRMNMWAW-JXMROGBWSA-N
MW237.73 g/mol
LogP3.45
Rot. Bonds6

About (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine

(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine (PubChem CID 146163936) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine.

Molecular Properties

Compound Name(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine
PubChem CID146163936
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine
SMILESC=CCC(/C=C/c1ccc(Cl)cc1)NOC
InChIInChI=1S/C13H16ClNO/c1-3-4-13(15-16-2)10-7-11-5-8-12(14)9-6-11/h3,5-10,13,15H,1,4H2,2H3/b10-7+
InChIKeyDNDFHGGRMNMWAW-JXMROGBWSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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US11214540, Example 75
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Hydroxylamine, N-(p-chloro-alpha-methylphenethyl)-, hydrochloride, (+-)
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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine?
The IUPAC name of (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine (CID 146163936) is (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine.
What is the SMILES notation for (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine?
The canonical SMILES for (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine is C=CCC(/C=C/c1ccc(Cl)cc1)NOC.
What is the InChIKey of (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine?
The InChIKey is DNDFHGGRMNMWAW-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-4-13(15-16-2)10-7-11-5-8-12(14)9-6-11/h3,5-10,13,15H,1,4H2,2H3/b10-7+.
What are the key properties of (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine?
(1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine has a molecular weight of 237.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-chlorophenyl)-N-methoxyhexa-1,5-dien-3-amine is sourced from PubChem (CID 146163936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).