(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine

C9H16ClN3O — CID 143881894

IUPAC(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
SMILESCC(/C=C(\N)N1CCOCC1)=C(/N)Cl
InChIInChI=1S/C9H16ClN3O/c1-7(9(10)12)6-8(11)13-2-4-14-5-3-13/h6H,2-5,11-12H2,1H3/b8-6+,9-7-
InChIKeyBQFDHKHXJVXTRH-FFELTBSMSA-N
MW217.70 g/mol
LogP0.55
Rot. Bonds2

About (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine

(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine (PubChem CID 143881894) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
PubChem CID143881894
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
SMILESCC(/C=C(\N)N1CCOCC1)=C(/N)Cl
InChIInChI=1S/C9H16ClN3O/c1-7(9(10)12)6-8(11)13-2-4-14-5-3-13/h6H,2-5,11-12H2,1H3/b8-6+,9-7-
InChIKeyBQFDHKHXJVXTRH-FFELTBSMSA-N
XLogP0.55
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E)-1-chloro-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
CID 143112011
(Z)-3-morpholin-4-ylbut-2-enamide
CID 70579814
(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione
CID 45118722
4-morpholin-4-ylpent-3-en-2-one
CID 592427
morpholine-4-carbonyl chloride;morpholine-4-carboxamide
CID 160802379
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
ethane;1-morpholin-4-ylethanethione
CID 142226083
4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]morpholine
CID 155748079
2-[4-[(E)-1-aminobut-1-enyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 134406789
morpholine-4-carbaldehyde;1-morpholin-4-ylethanone
CID 158454049

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine (CID 143881894) is (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine is CC(/C=C(\N)N1CCOCC1)=C(/N)Cl.
What is the InChIKey of (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
The InChIKey is BQFDHKHXJVXTRH-FFELTBSMSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-7(9(10)12)6-8(11)13-2-4-14-5-3-13/h6H,2-5,11-12H2,1H3/b8-6+,9-7-.
What are the key properties of (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine?
(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine has a molecular weight of 217.70 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 143881894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).