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

C7H13NO — CID 163990722

IUPAC(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine
SMILESC=C(/C=C/NCC)OC
InChIInChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6,8H,2,4H2,1,3H3/b6-5+
InChIKeyUAKKNGPRRWWCNJ-AATRIKPKSA-N
MW127.19 g/mol
LogP1.27
Rot. Bonds4

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

(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine (PubChem CID 163990722) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine
PubChem CID163990722
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine
SMILESC=C(/C=C/NCC)OC
InChIInChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6,8H,2,4H2,1,3H3/b6-5+
InChIKeyUAKKNGPRRWWCNJ-AATRIKPKSA-N
XLogP1.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.27
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

(E)-N,N'-diethylethene-1,2-diamine
CID 15752165
(3Z,5Z)-5-ethyl-2-methoxyhepta-1,3,5-triene
CID 142868554
3-(ethylamino)prop-2-enoic acid
CID 87091440
3-(ethylamino)prop-2-enamide
CID 154070095
(2E)-4-methoxypenta-2,4-dien-1-one;yttrium
CID 59884469
(E)-N-ethyl-3-(ethylamino)prop-2-enethioamide
CID 87475300
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
propyl 3-(ethylamino)prop-2-enoate
CID 141042047
CID 140795215
CID 140795215
ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
CID 143643726
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142113111
2-ethoxy-N-ethylethenamine
CID 58091156

Frequently Asked Questions

What is the IUPAC name of (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine (CID 163990722) is (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine is C=C(/C=C/NCC)OC.
What is the InChIKey of (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine?
The InChIKey is UAKKNGPRRWWCNJ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-8-6-5-7(2)9-3/h5-6,8H,2,4H2,1,3H3/b6-5+.
What are the key properties of (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine?
(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine has a molecular weight of 127.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine is sourced from PubChem (CID 163990722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).