4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine

C16H20Cl2N2O — CID 107676271

IUPAC4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(c2nc3cc(Cl)cc(Cl)c3o2)C1(C)C
InChIInChI=1S/C16H20Cl2N2O/c1-8-12(19)5-4-10(16(8,2)3)15-20-13-7-9(17)6-11(18)14(13)21-15/h6-8,10,12H,4-5,19H2,1-3H3
InChIKeyBLTTXXOLTOJEAQ-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.00
Rot. Bonds1

About 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine

4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 107676271) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
PubChem CID107676271
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.26 g/mol
Exact Mass326.10
IUPAC Name4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(c2nc3cc(Cl)cc(Cl)c3o2)C1(C)C
InChIInChI=1S/C16H20Cl2N2O/c1-8-12(19)5-4-10(16(8,2)3)15-20-13-7-9(17)6-11(18)14(13)21-15/h6-8,10,12H,4-5,19H2,1-3H3
InChIKeyBLTTXXOLTOJEAQ-UHFFFAOYSA-N
XLogP5.00
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine (CID 107676271) is 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine is CC1C(N)CCC(c2nc3cc(Cl)cc(Cl)c3o2)C1(C)C.
What is the InChIKey of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is BLTTXXOLTOJEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c1-8-12(19)5-4-10(16(8,2)3)15-20-13-7-9(17)6-11(18)14(13)21-15/h6-8,10,12H,4-5,19H2,1-3H3.
What are the key properties of 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 327.26 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 107676271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).