6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine

C16H21NO — CID 163660483

IUPAC6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine
SMILESCOC1CC(CC(C)c2ccccc2)=CC=C1N
InChIInChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3
InChIKeyITYURUZXTRPWKT-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.37
Rot. Bonds4

About 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine

6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine (PubChem CID 163660483) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine
PubChem CID163660483
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine
SMILESCOC1CC(CC(C)c2ccccc2)=CC=C1N
InChIInChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3
InChIKeyITYURUZXTRPWKT-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine (CID 163660483) is 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine is COC1CC(CC(C)c2ccccc2)=CC=C1N.
What is the InChIKey of 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is ITYURUZXTRPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(14-6-4-3-5-7-14)10-13-8-9-15(17)16(11-13)18-2/h3-9,12,16H,10-11,17H2,1-2H3.
What are the key properties of 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine?
6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(2-phenylpropyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163660483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).