(2R)-4-methoxybut-3-en-2-amine;hydrochloride

C5H12ClNO — CID 90034670

IUPAC(2R)-4-methoxybut-3-en-2-amine;hydrochloride
SMILESCOC=C[C@@H](C)N.Cl
InChIInChI=1S/C5H11NO.ClH/c1-5(6)3-4-7-2;/h3-5H,6H2,1-2H3;1H/t5-;/m1./s1
InChIKeyMQHDSTIKRCKELW-NUBCRITNSA-N
MW137.61 g/mol
LogP0.92
Rot. Bonds2

About (2R)-4-methoxybut-3-en-2-amine;hydrochloride

(2R)-4-methoxybut-3-en-2-amine;hydrochloride (PubChem CID 90034670) has the molecular formula C5H12ClNO and a molecular weight of 137.61 g/mol. Its IUPAC name is (2R)-4-methoxybut-3-en-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-4-methoxybut-3-en-2-amine;hydrochloride
PubChem CID90034670
Molecular FormulaC5H12ClNO
Molecular Weight137.61 g/mol
Exact Mass137.06
IUPAC Name(2R)-4-methoxybut-3-en-2-amine;hydrochloride
SMILESCOC=C[C@@H](C)N.Cl
InChIInChI=1S/C5H11NO.ClH/c1-5(6)3-4-7-2;/h3-5H,6H2,1-2H3;1H/t5-;/m1./s1
InChIKeyMQHDSTIKRCKELW-NUBCRITNSA-N
XLogP0.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.61
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methoxybut-3-en-2-amine;hydrochloride?
The IUPAC name of (2R)-4-methoxybut-3-en-2-amine;hydrochloride (CID 90034670) is (2R)-4-methoxybut-3-en-2-amine;hydrochloride.
What is the SMILES notation for (2R)-4-methoxybut-3-en-2-amine;hydrochloride?
The canonical SMILES for (2R)-4-methoxybut-3-en-2-amine;hydrochloride is COC=C[C@@H](C)N.Cl.
What is the InChIKey of (2R)-4-methoxybut-3-en-2-amine;hydrochloride?
The InChIKey is MQHDSTIKRCKELW-NUBCRITNSA-N. The full InChI is InChI=1S/C5H11NO.ClH/c1-5(6)3-4-7-2;/h3-5H,6H2,1-2H3;1H/t5-;/m1./s1.
What are the key properties of (2R)-4-methoxybut-3-en-2-amine;hydrochloride?
(2R)-4-methoxybut-3-en-2-amine;hydrochloride has a molecular weight of 137.61 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methoxybut-3-en-2-amine;hydrochloride is sourced from PubChem (CID 90034670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).