5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine

C16H16ClN3O — CID 118550734

IUPAC5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc([C@@]34CN[C@@H](CO3)C4)cc2)nc1
InChIInChI=1S/C16H16ClN3O/c17-12-3-6-15(18-8-12)20-13-4-1-11(2-5-13)16-7-14(9-21-16)19-10-16/h1-6,8,14,19H,7,9-10H2,(H,18,20)/t14-,16-/m1/s1
InChIKeyOCKNSZXCSFMCPG-GDBMZVCRSA-N
MW301.78 g/mol
LogP3.07
Rot. Bonds3

About 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine

5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine (PubChem CID 118550734) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine
PubChem CID118550734
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc([C@@]34CN[C@@H](CO3)C4)cc2)nc1
InChIInChI=1S/C16H16ClN3O/c17-12-3-6-15(18-8-12)20-13-4-1-11(2-5-13)16-7-14(9-21-16)19-10-16/h1-6,8,14,19H,7,9-10H2,(H,18,20)/t14-,16-/m1/s1
InChIKeyOCKNSZXCSFMCPG-GDBMZVCRSA-N
XLogP3.07
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine (CID 118550734) is 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine is Clc1ccc(Nc2ccc([C@@]34CN[C@@H](CO3)C4)cc2)nc1.
What is the InChIKey of 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine?
The InChIKey is OCKNSZXCSFMCPG-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-3-6-15(18-8-12)20-13-4-1-11(2-5-13)16-7-14(9-21-16)19-10-16/h1-6,8,14,19H,7,9-10H2,(H,18,20)/t14-,16-/m1/s1.
What are the key properties of 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine?
5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine has a molecular weight of 301.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 118550734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).