1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine

C14H16Cl2N2O — CID 107676093

IUPAC1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc3cc(Cl)cc(Cl)c3o2)C1
InChIInChI=1S/C14H16Cl2N2O/c1-8-3-2-4-14(17,7-8)13-18-11-6-9(15)5-10(16)12(11)19-13/h5-6,8H,2-4,7,17H2,1H3
InChIKeyGVXPXPDKLILVJJ-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.50
Rot. Bonds1

About 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine

1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine (PubChem CID 107676093) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine
PubChem CID107676093
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc3cc(Cl)cc(Cl)c3o2)C1
InChIInChI=1S/C14H16Cl2N2O/c1-8-3-2-4-14(17,7-8)13-18-11-6-9(15)5-10(16)12(11)19-13/h5-6,8H,2-4,7,17H2,1H3
InChIKeyGVXPXPDKLILVJJ-UHFFFAOYSA-N
XLogP4.50
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine?
The IUPAC name of 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine (CID 107676093) is 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine?
The canonical SMILES for 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine is CC1CCCC(N)(c2nc3cc(Cl)cc(Cl)c3o2)C1.
What is the InChIKey of 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine?
The InChIKey is GVXPXPDKLILVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-8-3-2-4-14(17,7-8)13-18-11-6-9(15)5-10(16)12(11)19-13/h5-6,8H,2-4,7,17H2,1H3.
What are the key properties of 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine?
1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine has a molecular weight of 299.20 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-methylcyclohexan-1-amine is sourced from PubChem (CID 107676093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).