N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine

C20H30N2O — CID 136571493

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1C2CCC1CC(NCC1OCCc3ccccc31)C2
InChIInChI=1S/C20H30N2O/c1-14(2)22-17-7-8-18(22)12-16(11-17)21-13-20-19-6-4-3-5-15(19)9-10-23-20/h3-6,14,16-18,20-21H,7-13H2,1-2H3
InChIKeyPGAXUPDFIRNGAM-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.29
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 136571493) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID136571493
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1C2CCC1CC(NCC1OCCc3ccccc31)C2
InChIInChI=1S/C20H30N2O/c1-14(2)22-17-7-8-18(22)12-16(11-17)21-13-20-19-6-4-3-5-15(19)9-10-23-20/h3-6,14,16-18,20-21H,7-13H2,1-2H3
InChIKeyPGAXUPDFIRNGAM-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(2-aminophenyl)methyl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine (CID 136571493) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine is CC(C)N1C2CCC1CC(NCC1OCCc3ccccc31)C2.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is PGAXUPDFIRNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-14(2)22-17-7-8-18(22)12-16(11-17)21-13-20-19-6-4-3-5-15(19)9-10-23-20/h3-6,14,16-18,20-21H,7-13H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 314.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 136571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).