(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine

C8H12ClNO — CID 143085247

IUPAC(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine
SMILESC=C(OC)/C(Cl)=C\C(N)=C/C
InChIInChI=1S/C8H12ClNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeySKLCPSFDTFTFGD-NSLJXJERSA-N
MW173.64 g/mol
LogP2.13
Rot. Bonds3

About (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine

(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine (PubChem CID 143085247) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine
PubChem CID143085247
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine
SMILESC=C(OC)/C(Cl)=C\C(N)=C/C
InChIInChI=1S/C8H12ClNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeySKLCPSFDTFTFGD-NSLJXJERSA-N
XLogP2.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-chloro-5-methoxyhexa-3,5-dien-2-ol
CID 167199503
2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane
CID 143230785
(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(3Z)-3-chloro-2-methoxy-7-methylocta-1,3-diene
CID 102247674
1-chloro-1-methoxyethene
CID 20553412
(1E,3E)-1-methoxyhexa-1,3,5-triene-1,3,5-triamine
CID 89010016
(3E)-5-fluoro-3-methoxyhexa-1,3,5-trien-2-amine
CID 146382961
(3E)-3-bromo-2-methoxypenta-1,3-diene;ethane
CID 166167224
(3Z,5E)-5-chloro-3-ethenylhepta-1,3,5-trien-2-amine
CID 144617687
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854
ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine (CID 143085247) is (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine is C=C(OC)/C(Cl)=C\C(N)=C/C.
What is the InChIKey of (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine?
The InChIKey is SKLCPSFDTFTFGD-NSLJXJERSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-4-7(10)5-8(9)6(2)11-3/h4-5H,2,10H2,1,3H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine?
(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine has a molecular weight of 173.64 g/mol, XLogP of 2.13, 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-6-methoxyhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 143085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).