[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine

C12H13ClN2O — CID 115446195

IUPAC[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3ccc(Cl)cc3o2)CCC1
InChIInChI=1S/C12H13ClN2O/c13-8-2-3-9-10(6-8)16-11(15-9)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyPKQQURAENAVBEK-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.86
Rot. Bonds2

About [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine

[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine (PubChem CID 115446195) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine
PubChem CID115446195
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3ccc(Cl)cc3o2)CCC1
InChIInChI=1S/C12H13ClN2O/c13-8-2-3-9-10(6-8)16-11(15-9)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyPKQQURAENAVBEK-UHFFFAOYSA-N
XLogP2.86
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine (CID 115446195) is [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine is NCC1(c2nc3ccc(Cl)cc3o2)CCC1.
What is the InChIKey of [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine?
The InChIKey is PKQQURAENAVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-8-2-3-9-10(6-8)16-11(15-9)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2.
What are the key properties of [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine?
[1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine has a molecular weight of 236.70 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1,3-benzoxazol-2-yl)cyclobutyl]methanamine is sourced from PubChem (CID 115446195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).