(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine

C16H27NO — CID 143806683

IUPAC(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine
SMILESCCNCCCC/C=C/C1=C(OC)CCC(C)=C1
InChIInChI=1S/C16H27NO/c1-4-17-12-8-6-5-7-9-15-13-14(2)10-11-16(15)18-3/h7,9,13,17H,4-6,8,10-12H2,1-3H3/b9-7+
InChIKeyANDQYHKBUQAPJY-VQHVLOKHSA-N
MW249.40 g/mol
LogP3.96
Rot. Bonds8

About (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine

(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine (PubChem CID 143806683) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine
PubChem CID143806683
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine
SMILESCCNCCCC/C=C/C1=C(OC)CCC(C)=C1
InChIInChI=1S/C16H27NO/c1-4-17-12-8-6-5-7-9-15-13-14(2)10-11-16(15)18-3/h7,9,13,17H,4-6,8,10-12H2,1-3H3/b9-7+
InChIKeyANDQYHKBUQAPJY-VQHVLOKHSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.96
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)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine?
The IUPAC name of (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine (CID 143806683) is (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine.
What is the SMILES notation for (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine?
The canonical SMILES for (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine is CCNCCCC/C=C/C1=C(OC)CCC(C)=C1.
What is the InChIKey of (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine?
The InChIKey is ANDQYHKBUQAPJY-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-17-12-8-6-5-7-9-15-13-14(2)10-11-16(15)18-3/h7,9,13,17H,4-6,8,10-12H2,1-3H3/b9-7+.
What are the key properties of (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine?
(E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hex-5-en-1-amine is sourced from PubChem (CID 143806683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).