[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine

C17H20N4O — CID 123401647

IUPAC[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc(C3=NCCCCN3)cn2)cc1
InChIInChI=1S/C17H20N4O/c18-11-13-3-6-15(7-4-13)22-16-8-5-14(12-21-16)17-19-9-1-2-10-20-17/h3-8,12H,1-2,9-11,18H2,(H,19,20)
InChIKeyVEBCSWAPLADAJO-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.46
Rot. Bonds4

About [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine

[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine (PubChem CID 123401647) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine
PubChem CID123401647
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine
SMILESNCc1ccc(Oc2ccc(C3=NCCCCN3)cn2)cc1
InChIInChI=1S/C17H20N4O/c18-11-13-3-6-15(7-4-13)22-16-8-5-14(12-21-16)17-19-9-1-2-10-20-17/h3-8,12H,1-2,9-11,18H2,(H,19,20)
InChIKeyVEBCSWAPLADAJO-UHFFFAOYSA-N
XLogP2.46
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine?
The IUPAC name of [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine (CID 123401647) is [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine.
What is the SMILES notation for [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine?
The canonical SMILES for [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine is NCc1ccc(Oc2ccc(C3=NCCCCN3)cn2)cc1.
What is the InChIKey of [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine?
The InChIKey is VEBCSWAPLADAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-11-13-3-6-15(7-4-13)22-16-8-5-14(12-21-16)17-19-9-1-2-10-20-17/h3-8,12H,1-2,9-11,18H2,(H,19,20).
What are the key properties of [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine?
[4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine has a molecular weight of 296.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)-2-pyridinyl]oxy]phenyl]methanamine is sourced from PubChem (CID 123401647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).