3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine

C11H13ClN2O — CID 83892035

IUPAC3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1cc2ocnc2cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-7(5-13)2-8-3-11-10(4-9(8)12)14-6-15-11/h3-4,6-7H,2,5,13H2,1H3
InChIKeyGMMBAUBHPGELQQ-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.62
Rot. Bonds3

About 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine

3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine (PubChem CID 83892035) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
PubChem CID83892035
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1cc2ocnc2cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-7(5-13)2-8-3-11-10(4-9(8)12)14-6-15-11/h3-4,6-7H,2,5,13H2,1H3
InChIKeyGMMBAUBHPGELQQ-UHFFFAOYSA-N
XLogP2.62
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine?
The IUPAC name of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine (CID 83892035) is 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine is CC(CN)Cc1cc2ocnc2cc1Cl.
What is the InChIKey of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine?
The InChIKey is GMMBAUBHPGELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-7(5-13)2-8-3-11-10(4-9(8)12)14-6-15-11/h3-4,6-7H,2,5,13H2,1H3.
What are the key properties of 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine?
3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine has a molecular weight of 224.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzoxazol-6-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 83892035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).