4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine

C18H21N — CID 144639240

IUPAC4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine
SMILESC=C(N)CC(=C)C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C18H21N/c1-14(13-15(2)19)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-7,9-12,18H,1-2,4,8,13,19H2
InChIKeyTVDSMMZMFHTJJJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.47
Rot. Bonds5

About 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine

4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine (PubChem CID 144639240) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine.

Molecular Properties

Compound Name4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine
PubChem CID144639240
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine
SMILESC=C(N)CC(=C)C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C18H21N/c1-14(13-15(2)19)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-7,9-12,18H,1-2,4,8,13,19H2
InChIKeyTVDSMMZMFHTJJJ-UHFFFAOYSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine?
The IUPAC name of 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine (CID 144639240) is 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine.
What is the SMILES notation for 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine?
The canonical SMILES for 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine is C=C(N)CC(=C)C(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine?
The InChIKey is TVDSMMZMFHTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c1-14(13-15(2)19)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3,5-7,9-12,18H,1-2,4,8,13,19H2.
What are the key properties of 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine?
4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine has a molecular weight of 251.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]penta-1,4-dien-2-amine is sourced from PubChem (CID 144639240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).