8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine

C24H32N4 — CID 89147981

IUPAC8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESC=CCN(c1ncccn1)C1CC2CCC(C1)N2CCC(C)c1ccccc1
InChIInChI=1S/C24H32N4/c1-3-15-28(24-25-13-7-14-26-24)23-17-21-10-11-22(18-23)27(21)16-12-19(2)20-8-5-4-6-9-20/h3-9,13-14,19,21-23H,1,10-12,15-18H2,2H3
InChIKeyYILFMKXWYVNRGO-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.66
Rot. Bonds8

About 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine

8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 89147981) has the molecular formula C24H32N4 and a molecular weight of 376.55 g/mol. Its IUPAC name is 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID89147981
Molecular FormulaC24H32N4
Molecular Weight376.55 g/mol
Exact Mass376.26
IUPAC Name8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESC=CCN(c1ncccn1)C1CC2CCC(C1)N2CCC(C)c1ccccc1
InChIInChI=1S/C24H32N4/c1-3-15-28(24-25-13-7-14-26-24)23-17-21-10-11-22(18-23)27(21)16-12-19(2)20-8-5-4-6-9-20/h3-9,13-14,19,21-23H,1,10-12,15-18H2,2H3
InChIKeyYILFMKXWYVNRGO-UHFFFAOYSA-N
XLogP4.66
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

N-[1-(3-phenylbutyl)piperidin-4-yl]-N-prop-2-enylpyrimidin-2-amine
CID 89147972
N-piperidin-4-yl-N-prop-2-enylpyrimidin-2-amine;hydrochloride
CID 18374674
N-cyclopentyl-1-(3-phenylbutyl)imidazol-2-amine
CID 106572126
(1R,5S)-3-[cyclobutyl(phenyl)methoxy]-8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane
CID 11244765
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
CID 42464655
2-N-cyclopropyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 116797183
2-methyl-5-(2-methylpropyl)-1-(3-phenylbutyl)piperazine
CID 64940204
3-methyl-2-(3-phenylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939714
(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
N-benzyl-8-methyl-N-phenyl-8-azabicyclo[3.2.1]octan-3-amine
CID 20696689
(8aS)-7-[(3S)-3-phenylbutyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 100685883

Frequently Asked Questions

What is the IUPAC name of 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine (CID 89147981) is 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine is C=CCN(c1ncccn1)C1CC2CCC(C1)N2CCC(C)c1ccccc1.
What is the InChIKey of 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is YILFMKXWYVNRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4/c1-3-15-28(24-25-13-7-14-26-24)23-17-21-10-11-22(18-23)27(21)16-12-19(2)20-8-5-4-6-9-20/h3-9,13-14,19,21-23H,1,10-12,15-18H2,2H3.
What are the key properties of 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 376.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylbutyl)-N-prop-2-enyl-N-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 89147981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).