(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine

C9H17NO2 — CID 154006676

IUPAC(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine
SMILESC=C(/C=C(\CC)NCOC)OC
InChIInChI=1S/C9H17NO2/c1-5-9(10-7-11-3)6-8(2)12-4/h6,10H,2,5,7H2,1,3-4H3/b9-6+
InChIKeyNFTRAEOSMNQTNF-RMKNXTFCSA-N
MW171.24 g/mol
LogP1.63
Rot. Bonds6

About (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine

(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine (PubChem CID 154006676) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine
PubChem CID154006676
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine
SMILESC=C(/C=C(\CC)NCOC)OC
InChIInChI=1S/C9H17NO2/c1-5-9(10-7-11-3)6-8(2)12-4/h6,10H,2,5,7H2,1,3-4H3/b9-6+
InChIKeyNFTRAEOSMNQTNF-RMKNXTFCSA-N
XLogP1.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-5-methylidenehepta-1,3-diene
CID 123258138
1-fluoro-N-(methoxymethyl)ethenamine
CID 130438085
N-[1-(methoxymethylamino)ethenyl]propanamide
CID 155347644
2,4-dimethoxypenta-1,3-diene
CID 90861204
(3Z)-2-methoxy-4-(1-methoxyethenyl)hepta-1,3-diene
CID 142585808
(Z)-N-(methoxymethyl)but-2-en-2-amine
CID 163470878
(2Z,3E)-2-ethylidene-3,5-dimethoxyhexa-3,5-dien-1-amine
CID 176960819
(3Z,5Z)-5-ethyl-2-methoxyhepta-1,3,5-triene
CID 142868554
(3E)-2,3-difluoro-5-methoxyhexa-1,3,5-triene
CID 145066149
(3E)-4-fluoro-2-methoxyhexa-1,3,5-triene
CID 143875376
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine?
The IUPAC name of (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine (CID 154006676) is (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine is C=C(/C=C(\CC)NCOC)OC.
What is the InChIKey of (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine?
The InChIKey is NFTRAEOSMNQTNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-9(10-7-11-3)6-8(2)12-4/h6,10H,2,5,7H2,1,3-4H3/b9-6+.
What are the key properties of (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine?
(3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine has a molecular weight of 171.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-N-(methoxymethyl)hexa-3,5-dien-3-amine is sourced from PubChem (CID 154006676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).