1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

C18H25N5O — CID 56710434

IUPAC1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1nc(CNCc2cccc(OC34CCCN(CC3)C4)c2)n[nH]1
InChIInChI=1S/C18H25N5O/c1-14-20-17(22-21-14)12-19-11-15-4-2-5-16(10-15)24-18-6-3-8-23(13-18)9-7-18/h2,4-5,10,19H,3,6-9,11-13H2,1H3,(H,20,21,22)
InChIKeyAYTUYJYCKIKZSM-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.02
Rot. Bonds6

About 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine

1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 56710434) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID56710434
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCc1nc(CNCc2cccc(OC34CCCN(CC3)C4)c2)n[nH]1
InChIInChI=1S/C18H25N5O/c1-14-20-17(22-21-14)12-19-11-15-4-2-5-16(10-15)24-18-6-3-8-23(13-18)9-7-18/h2,4-5,10,19H,3,6-9,11-13H2,1H3,(H,20,21,22)
InChIKeyAYTUYJYCKIKZSM-UHFFFAOYSA-N
XLogP2.02
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine (CID 56710434) is 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is Cc1nc(CNCc2cccc(OC34CCCN(CC3)C4)c2)n[nH]1.
What is the InChIKey of 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is AYTUYJYCKIKZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-20-17(22-21-14)12-19-11-15-4-2-5-16(10-15)24-18-6-3-8-23(13-18)9-7-18/h2,4-5,10,19H,3,6-9,11-13H2,1H3,(H,20,21,22).
What are the key properties of 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine?
1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 327.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 56710434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).