2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine

C16H25NO — CID 167158733

IUPAC2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine
SMILESC=CC(C)OC1=C(N(C)C(C)/C=C\C)C=CCC1
InChIInChI=1S/C16H25NO/c1-6-10-13(3)17(5)15-11-8-9-12-16(15)18-14(4)7-2/h6-8,10-11,13-14H,2,9,12H2,1,3-5H3/b10-6-
InChIKeySPJYKRLXQAKFJQ-POHAHGRESA-N
MW247.38 g/mol
LogP4.04
Rot. Bonds6

About 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine

2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 167158733) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine
PubChem CID167158733
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine
SMILESC=CC(C)OC1=C(N(C)C(C)/C=C\C)C=CCC1
InChIInChI=1S/C16H25NO/c1-6-10-13(3)17(5)15-11-8-9-12-16(15)18-14(4)7-2/h6-8,10-11,13-14H,2,9,12H2,1,3-5H3/b10-6-
InChIKeySPJYKRLXQAKFJQ-POHAHGRESA-N
XLogP4.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine (CID 167158733) is 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine is C=CC(C)OC1=C(N(C)C(C)/C=C\C)C=CCC1.
What is the InChIKey of 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is SPJYKRLXQAKFJQ-POHAHGRESA-N. The full InChI is InChI=1S/C16H25NO/c1-6-10-13(3)17(5)15-11-8-9-12-16(15)18-14(4)7-2/h6-8,10-11,13-14H,2,9,12H2,1,3-5H3/b10-6-.
What are the key properties of 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine?
2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 247.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yloxy-N-methyl-N-[(Z)-pent-3-en-2-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 167158733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).