3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine

C9H16ClN3O — CID 163764000

IUPAC3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine
SMILES[H]/N=C(\C(Cl)=C(C)NC)N1CCOCC1
InChIInChI=1S/C9H16ClN3O/c1-7(12-2)8(10)9(11)13-3-5-14-6-4-13/h11-12H,3-6H2,1-2H3/b8-7?,11-9+
InChIKeyMAQPNQZCBXOCKC-MVOABLDTSA-N
MW217.70 g/mol
LogP0.99
Rot. Bonds2

About 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine

3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine (PubChem CID 163764000) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine.

Molecular Properties

Compound Name3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine
PubChem CID163764000
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine
SMILES[H]/N=C(\C(Cl)=C(C)NC)N1CCOCC1
InChIInChI=1S/C9H16ClN3O/c1-7(12-2)8(10)9(11)13-3-5-14-6-4-13/h11-12H,3-6H2,1-2H3/b8-7?,11-9+
InChIKeyMAQPNQZCBXOCKC-MVOABLDTSA-N
XLogP0.99
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-1-morpholin-4-ylprop-2-en-1-imine
CID 163273415
1,3-dimorpholin-4-ylpropane-1,3-diimine
CID 123506612
2-imino-1-morpholin-4-ylpropan-1-one
CID 171555876
ethane;2-imino-1-morpholin-4-ylpropan-1-one
CID 171555875
(E)-2-benzyl-3-imino-N-methyl-1,3-dimorpholin-4-ylprop-1-en-1-amine
CID 136645139
Morpholine-4-carboselenoamide
CID 12008371
methyl morpholine-4-carboximidothioate
CID 8006837
(E)-3-fluoro-1-morpholin-4-ylbut-2-en-1-imine
CID 146177470
N-methyl-2-morpholin-4-yl-2-oxoacetamide
CID 22032272
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
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine?
The IUPAC name of 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine (CID 163764000) is 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine.
What is the SMILES notation for 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine?
The canonical SMILES for 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine is [H]/N=C(\C(Cl)=C(C)NC)N1CCOCC1.
What is the InChIKey of 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine?
The InChIKey is MAQPNQZCBXOCKC-MVOABLDTSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-7(12-2)8(10)9(11)13-3-5-14-6-4-13/h11-12H,3-6H2,1-2H3/b8-7?,11-9+.
What are the key properties of 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine?
3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine has a molecular weight of 217.70 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-imino-N-methyl-4-morpholin-4-ylbut-2-en-2-amine is sourced from PubChem (CID 163764000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).