(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine

C7H9NO — CID 145016695

IUPAC(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine
SMILESC#CN/C(=C\C=C)OC
InChIInChI=1S/C7H9NO/c1-4-6-7(9-3)8-5-2/h2,4,6,8H,1H2,3H3/b7-6+
InChIKeySWUPIJZNYKUSKA-VOTSOKGWSA-N
MW123.15 g/mol
LogP0.84
Rot. Bonds3

About (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine

(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine (PubChem CID 145016695) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine
PubChem CID145016695
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine
SMILESC#CN/C(=C\C=C)OC
InChIInChI=1S/C7H9NO/c1-4-6-7(9-3)8-5-2/h2,4,6,8H,1H2,3H3/b7-6+
InChIKeySWUPIJZNYKUSKA-VOTSOKGWSA-N
XLogP0.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxybut-1-en-3-yne
CID 11126175
[(1Z)-1-methoxybuta-1,3-dienyl]-dimethylsilane
CID 173400885
[(1Z)-1-methoxybuta-1,3-dienyl]-trimethylgermane
CID 134890039
(3E)-4-methoxy-5,5-dimethylhexa-1,3-diene
CID 14045263
(3E)-4-methoxy-6-methylhepta-1,3,5-triene
CID 88949274
(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol
CID 145478099
butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
(4E)-4-[(Z)-2-methoxyethenyl]hepta-4,6-dien-1-yn-3-one
CID 145244673
(3E)-3-methylhexa-3,5-diene-1,2-diamine;prop-1-yne
CID 143110018
(2E,4E)-N-ethyl-4-methoxyhepta-2,4,6-trien-2-amine
CID 129144493
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685

Frequently Asked Questions

What is the IUPAC name of (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine (CID 145016695) is (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine is C#CN/C(=C\C=C)OC.
What is the InChIKey of (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine?
The InChIKey is SWUPIJZNYKUSKA-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H9NO/c1-4-6-7(9-3)8-5-2/h2,4,6,8H,1H2,3H3/b7-6+.
What are the key properties of (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine?
(1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine has a molecular weight of 123.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-ethynyl-1-methoxybuta-1,3-dien-1-amine is sourced from PubChem (CID 145016695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).