(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine

C12H21NO — CID 102648226

IUPAC(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine
SMILESCC(C)NCC/C=C/C1=CCCCO1
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12-8-4-6-10-14-12/h3,7-8,11,13H,4-6,9-10H2,1-2H3/b7-3+
InChIKeyWOSIAWJGKWVPCY-XVNBXDOJSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds5

About (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine

(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine (PubChem CID 102648226) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine
PubChem CID102648226
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine
SMILESCC(C)NCC/C=C/C1=CCCCO1
InChIInChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12-8-4-6-10-14-12/h3,7-8,11,13H,4-6,9-10H2,1-2H3/b7-3+
InChIKeyWOSIAWJGKWVPCY-XVNBXDOJSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine (CID 102648226) is (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine is CC(C)NCC/C=C/C1=CCCCO1.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is WOSIAWJGKWVPCY-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)13-9-5-3-7-12-8-4-6-10-14-12/h3,7-8,11,13H,4-6,9-10H2,1-2H3/b7-3+.
What are the key properties of (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine?
(E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-pyran-6-yl)-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 102648226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).