(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride

C5H13ClN2 — CID 87959539

IUPAC(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride
SMILESCN/C(C)=C(\C)N.Cl
InChIInChI=1S/C5H12N2.ClH/c1-4(6)5(2)7-3;/h7H,6H2,1-3H3;1H/b5-4+;
InChIKeySBENUPFSRGTLPT-FXRZFVDSSA-N
MW136.63 g/mol
LogP0.84
Rot. Bonds1

About (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride

(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride (PubChem CID 87959539) has the molecular formula C5H13ClN2 and a molecular weight of 136.63 g/mol. Its IUPAC name is (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride.

Molecular Properties

Compound Name(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride
PubChem CID87959539
Molecular FormulaC5H13ClN2
Molecular Weight136.63 g/mol
Exact Mass136.08
IUPAC Name(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride
SMILESCN/C(C)=C(\C)N.Cl
InChIInChI=1S/C5H12N2.ClH/c1-4(6)5(2)7-3;/h7H,6H2,1-3H3;1H/b5-4+;
InChIKeySBENUPFSRGTLPT-FXRZFVDSSA-N
XLogP0.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.63
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride?
The IUPAC name of (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride (CID 87959539) is (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride.
What is the SMILES notation for (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride?
The canonical SMILES for (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride is CN/C(C)=C(\C)N.Cl.
What is the InChIKey of (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride?
The InChIKey is SBENUPFSRGTLPT-FXRZFVDSSA-N. The full InChI is InChI=1S/C5H12N2.ClH/c1-4(6)5(2)7-3;/h7H,6H2,1-3H3;1H/b5-4+;.
What are the key properties of (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride?
(E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride has a molecular weight of 136.63 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-N-methylbut-2-ene-2,3-diamine;hydrochloride is sourced from PubChem (CID 87959539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).