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

C11H13ClN2O — CID 82231160

IUPAC3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
SMILESCc1cc2nc(CCCN)oc2cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3
InChIKeyWQIVLFYBDCTWKG-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.68
Rot. Bonds3

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

3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine (PubChem CID 82231160) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
PubChem CID82231160
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
SMILESCc1cc2nc(CCCN)oc2cc1Cl
InChIInChI=1S/C11H13ClN2O/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3
InChIKeyWQIVLFYBDCTWKG-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
6-chloro-2-(2,2-dimethylpropyl)-5-methyl-1,3-benzoxazole
CID 82231776
1-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 82230581
3-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231159
6-chloro-5-methyl-2-propan-2-yl-1,3-benzoxazole
CID 82230552
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
3-(5-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82233718
3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82184501
5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
CID 115539870
6-chloro-2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazole
CID 82231943
(5,6-dimethyl-1,3-benzoxazol-2-yl)methanesulfinic acid
CID 174492351
5-chloro-2-[2-(oxolan-2-yl)ethyl]-1,3-benzoxazol-6-amine
CID 113331588

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The IUPAC name of 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine (CID 82231160) is 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine.
What is the SMILES notation for 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The canonical SMILES for 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine is Cc1cc2nc(CCCN)oc2cc1Cl.
What is the InChIKey of 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
The InChIKey is WQIVLFYBDCTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-7-5-9-10(6-8(7)12)15-11(14-9)3-2-4-13/h5-6H,2-4,13H2,1H3.
What are the key properties of 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine?
3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine has a molecular weight of 224.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)propan-1-amine is sourced from PubChem (CID 82231160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).