(E)-4-methoxy-3-methylbut-2-en-1-amine

C6H13NO — CID 63969256

IUPAC(E)-4-methoxy-3-methylbut-2-en-1-amine
SMILESCOC/C(C)=C/CN
InChIInChI=1S/C6H13NO/c1-6(3-4-7)5-8-2/h3H,4-5,7H2,1-2H3/b6-3+
InChIKeyBBRDXQCEPPXWOS-ZZXKWVIFSA-N
MW115.18 g/mol
LogP0.54
Rot. Bonds3

About (E)-4-methoxy-3-methylbut-2-en-1-amine

(E)-4-methoxy-3-methylbut-2-en-1-amine (PubChem CID 63969256) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (E)-4-methoxy-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-methoxy-3-methylbut-2-en-1-amine
PubChem CID63969256
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(E)-4-methoxy-3-methylbut-2-en-1-amine
SMILESCOC/C(C)=C/CN
InChIInChI=1S/C6H13NO/c1-6(3-4-7)5-8-2/h3H,4-5,7H2,1-2H3/b6-3+
InChIKeyBBRDXQCEPPXWOS-ZZXKWVIFSA-N
XLogP0.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxybut-2-en-1-amine
CID 21966624
(E)-3-fluoro-4-methoxybut-2-en-1-amine
CID 42623609
3-Fluoro-4-methoxybut-2-en-1-amine
CID 74823192
(Z)-3-fluoro-4-methoxybut-2-en-1-amine
CID 87455324
CID 53635139
CID 53635139
4-Ethoxybut-2-en-1-amine
CID 54355869
4-methoxy-N-methylbut-2-en-1-amine
CID 54452515
(E)-4-ethoxybut-2-en-1-amine
CID 57436605
2-(3-Methylbut-2-enoxy)ethanamine
CID 58684322
3-(3-Methylbut-2-enoxy)propan-1-amine
CID 58684996
3-[(E)-but-2-enoxy]propan-1-amine
CID 58685071
(E)-4-methoxy-N-methylbut-2-en-1-amine
CID 58916002

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-3-methylbut-2-en-1-amine?
The IUPAC name of (E)-4-methoxy-3-methylbut-2-en-1-amine (CID 63969256) is (E)-4-methoxy-3-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-4-methoxy-3-methylbut-2-en-1-amine?
The canonical SMILES for (E)-4-methoxy-3-methylbut-2-en-1-amine is COC/C(C)=C/CN.
What is the InChIKey of (E)-4-methoxy-3-methylbut-2-en-1-amine?
The InChIKey is BBRDXQCEPPXWOS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H13NO/c1-6(3-4-7)5-8-2/h3H,4-5,7H2,1-2H3/b6-3+.
What are the key properties of (E)-4-methoxy-3-methylbut-2-en-1-amine?
(E)-4-methoxy-3-methylbut-2-en-1-amine has a molecular weight of 115.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-methylbut-2-en-1-amine is sourced from PubChem (CID 63969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).