(3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine

C8H12ClNO — CID 172622257

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

About (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine

(3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine (PubChem CID 172622257) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine
PubChem CID172622257
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C(Cl)=C(/C)OC
InChIInChI=1S/C8H12ClNO/c1-4-5-7(10)8(9)6(2)11-3/h4-5H,1,10H2,2-3H3/b7-5+,8-6-
InChIKeySDWDRJUZAQAARR-YMBWGVAGSA-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

(1E,3E,5Z)-1-methoxyhepta-1,3,5-trien-3-amine
CID 88590096
(3E,5E)-6-methoxyhepta-1,3,5-trien-3-amine
CID 88997185
(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine
CID 89044529
(3E,5E)-7-chloro-6-methoxyhepta-1,3,5-trien-3-amine
CID 89154072
(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine
CID 138710975
(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-amine
CID 139425595
ethane;(2Z,4Z)-2-methoxyhexa-2,4-dien-3-amine
CID 141984523
ethane;(3E)-4-methoxypenta-1,3-dien-2-amine
CID 142106438
(3E)-4-methoxypenta-1,3-dien-2-amine
CID 142106439
ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine
CID 142106451
ethane;(3E)-4-methoxypenta-1,3-dien-2-amine;molecular hydrogen
CID 142580697
(1E,3E)-1-chloro-4-methoxypenta-1,3-dien-1-amine
CID 143972679

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine (CID 172622257) is (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine is C=C/C=C(N)\C(Cl)=C(/C)OC.
What is the InChIKey of (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine?
The InChIKey is SDWDRJUZAQAARR-YMBWGVAGSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-4-5-7(10)8(9)6(2)11-3/h4-5H,1,10H2,2-3H3/b7-5+,8-6-.
What are the key properties of (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine?
(3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-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 (3E,5Z)-5-chloro-6-methoxyhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 172622257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).