2-(1-methoxyethenyl)but-2-en-1-amine

C7H13NO — CID 123555474

IUPAC2-(1-methoxyethenyl)but-2-en-1-amine
SMILESC=C(OC)C(=CC)CN
InChIInChI=1S/C7H13NO/c1-4-7(5-8)6(2)9-3/h4H,2,5,8H2,1,3H3
InChIKeyIUBILTPLZNJKMI-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.05
Rot. Bonds3

About 2-(1-methoxyethenyl)but-2-en-1-amine

2-(1-methoxyethenyl)but-2-en-1-amine (PubChem CID 123555474) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(1-methoxyethenyl)but-2-en-1-amine.

Molecular Properties

Compound Name2-(1-methoxyethenyl)but-2-en-1-amine
PubChem CID123555474
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(1-methoxyethenyl)but-2-en-1-amine
SMILESC=C(OC)C(=CC)CN
InChIInChI=1S/C7H13NO/c1-4-7(5-8)6(2)9-3/h4H,2,5,8H2,1,3H3
InChIKeyIUBILTPLZNJKMI-UHFFFAOYSA-N
XLogP1.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-5-methoxy-3-methylhexa-1,3,5-trien-1-amine
CID 88961656
(3Z)-5-methoxy-3-methylhexa-3,5-dien-2-amine
CID 89139574
(Z)-2-(1-ethoxyethenyl)but-2-en-1-amine
CID 89270592
(6-Methoxycyclohexa-1,5-dien-1-yl)methanamine
CID 89270761
2-Ethenyl-4,5-dimethoxyhexa-2,4-dien-1-amine
CID 123179464
3-Methoxy-2-methylhexa-2,4-dien-1-amine
CID 123607717
(3-Methoxycyclopenta-1,3-dien-1-yl)methanamine
CID 124095459
(E)-3-methoxy-2-methylidenepent-3-en-1-amine
CID 130357353
(3E)-5-methoxy-2-methylidenehexa-3,5-dien-1-amine
CID 138569828
(2Z)-2-ethenyl-3-methoxypenta-2,4-dien-1-amine
CID 141975404
(5-Methoxycyclohepta-1,4,6-trien-1-yl)methanamine
CID 142009223
(Z)-2-[(E)-1-methoxyprop-1-enyl]pent-2-en-1-amine
CID 142034653

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethenyl)but-2-en-1-amine?
The IUPAC name of 2-(1-methoxyethenyl)but-2-en-1-amine (CID 123555474) is 2-(1-methoxyethenyl)but-2-en-1-amine.
What is the SMILES notation for 2-(1-methoxyethenyl)but-2-en-1-amine?
The canonical SMILES for 2-(1-methoxyethenyl)but-2-en-1-amine is C=C(OC)C(=CC)CN.
What is the InChIKey of 2-(1-methoxyethenyl)but-2-en-1-amine?
The InChIKey is IUBILTPLZNJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-7(5-8)6(2)9-3/h4H,2,5,8H2,1,3H3.
What are the key properties of 2-(1-methoxyethenyl)but-2-en-1-amine?
2-(1-methoxyethenyl)but-2-en-1-amine has a molecular weight of 127.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethenyl)but-2-en-1-amine is sourced from PubChem (CID 123555474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).