4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine

C12H13ClN2O2 — CID 81433126

IUPAC4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C12H13ClN2O2/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3
InChIKeyPNAQXKHZORIEAK-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.18
Rot. Bonds2

About 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine

4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine (PubChem CID 81433126) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine
PubChem CID81433126
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C12H13ClN2O2/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3
InChIKeyPNAQXKHZORIEAK-UHFFFAOYSA-N
XLogP2.18
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine?
The IUPAC name of 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine (CID 81433126) is 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine.
What is the SMILES notation for 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine?
The canonical SMILES for 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine is CNC1COCC1c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine?
The InChIKey is PNAQXKHZORIEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3.
What are the key properties of 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine?
4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine has a molecular weight of 252.70 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzoxazol-2-yl)-N-methyloxolan-3-amine is sourced from PubChem (CID 81433126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).