5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine

C16H16ClN3O — CID 129115576

IUPAC5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)nc1
InChIInChI=1S/C16H16ClN3O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14/h1-6,8,13-14,16,18H,7,9H2,(H,19,20)/t13-,14-,16+/m1/s1
InChIKeyDZDUFLYWPIOQGR-FMKPAKJESA-N
MW301.78 g/mol
LogP3.28
Rot. Bonds3

About 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine

5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine (PubChem CID 129115576) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine
PubChem CID129115576
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)nc1
InChIInChI=1S/C16H16ClN3O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14/h1-6,8,13-14,16,18H,7,9H2,(H,19,20)/t13-,14-,16+/m1/s1
InChIKeyDZDUFLYWPIOQGR-FMKPAKJESA-N
XLogP3.28
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 ≤ 53.28
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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine (CID 129115576) is 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine is Clc1ccc(Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)nc1.
What is the InChIKey of 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine?
The InChIKey is DZDUFLYWPIOQGR-FMKPAKJESA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-11-3-6-15(19-8-11)20-12-4-1-10(2-5-12)16-14-7-13(21-16)9-18-14/h1-6,8,13-14,16,18H,7,9H2,(H,19,20)/t13-,14-,16+/m1/s1.
What are the key properties of 5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine?
5-chloro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine has a molecular weight of 301.78 g/mol, XLogP of 3.28, 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-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 129115576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).