ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal

C14H29NO — CID 143355160

IUPACethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal
SMILESC/C=C\CC=O.C=CCCN(C)CC.CC
InChIInChI=1S/C7H15N.C5H8O.C2H6/c1-4-6-7-8(3)5-2;1-2-3-4-5-6;1-2/h4H,1,5-7H2,2-3H3;2-3,5H,4H2,1H3;1-2H3/b;3-2-;
InChIKeyYQPVKPZNSOONQP-PMOSZIESSA-N
MW227.39 g/mol
LogP3.69
Rot. Bonds6

About ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal

ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal (PubChem CID 143355160) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal.

Molecular Properties

Compound Nameethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal
PubChem CID143355160
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nameethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal
SMILESC/C=C\CC=O.C=CCCN(C)CC.CC
InChIInChI=1S/C7H15N.C5H8O.C2H6/c1-4-6-7-8(3)5-2;1-2-3-4-5-6;1-2/h4H,1,5-7H2,2-3H3;2-3,5H,4H2,1H3;1-2H3/b;3-2-;
InChIKeyYQPVKPZNSOONQP-PMOSZIESSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal?
The IUPAC name of ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal (CID 143355160) is ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal.
What is the SMILES notation for ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal?
The canonical SMILES for ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal is C/C=C\CC=O.C=CCCN(C)CC.CC.
What is the InChIKey of ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal?
The InChIKey is YQPVKPZNSOONQP-PMOSZIESSA-N. The full InChI is InChI=1S/C7H15N.C5H8O.C2H6/c1-4-6-7-8(3)5-2;1-2-3-4-5-6;1-2/h4H,1,5-7H2,2-3H3;2-3,5H,4H2,1H3;1-2H3/b;3-2-;.
What are the key properties of ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal?
ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal has a molecular weight of 227.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-N-methylbut-3-en-1-amine;(Z)-pent-3-enal is sourced from PubChem (CID 143355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).