(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine

C9H16ClN3O — CID 170152472

IUPAC(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine
SMILESCC1CN(/C(N)=C/C=C(\N)Cl)CCO1
InChIInChI=1S/C9H16ClN3O/c1-7-6-13(4-5-14-7)9(12)3-2-8(10)11/h2-3,7H,4-6,11-12H2,1H3/b8-2-,9-3+
InChIKeyUUOOMVHURBTGCQ-GPBXNHIQSA-N
MW217.70 g/mol
LogP0.55
Rot. Bonds2

About (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine

(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine (PubChem CID 170152472) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine
PubChem CID170152472
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine
SMILESCC1CN(/C(N)=C/C=C(\N)Cl)CCO1
InChIInChI=1S/C9H16ClN3O/c1-7-6-13(4-5-14-7)9(12)3-2-8(10)11/h2-3,7H,4-6,11-12H2,1H3/b8-2-,9-3+
InChIKeyUUOOMVHURBTGCQ-GPBXNHIQSA-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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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine (CID 170152472) is (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine is CC1CN(/C(N)=C/C=C(\N)Cl)CCO1.
What is the InChIKey of (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine?
The InChIKey is UUOOMVHURBTGCQ-GPBXNHIQSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-7-6-13(4-5-14-7)9(12)3-2-8(10)11/h2-3,7H,4-6,11-12H2,1H3/b8-2-,9-3+.
What are the key properties of (1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine?
(1E,3E)-1-chloro-4-(2-methylmorpholin-4-yl)buta-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-4-(2-methylmorpholin-4-yl)buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 170152472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).