1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine

C16H20ClN3O — CID 61289967

IUPAC1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc(Cc3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-4-3-7-16(18,10-11)15-19-14(20-21-15)9-12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10,18H2,1H3
InChIKeyQKFWHUCHZBAYDO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.68
Rot. Bonds3

About 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine

1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine (PubChem CID 61289967) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine
PubChem CID61289967
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(N)(c2nc(Cc3cccc(Cl)c3)no2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-4-3-7-16(18,10-11)15-19-14(20-21-15)9-12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10,18H2,1H3
InChIKeyQKFWHUCHZBAYDO-UHFFFAOYSA-N
XLogP3.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine?
The IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine (CID 61289967) is 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine?
The canonical SMILES for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine is CC1CCCC(N)(c2nc(Cc3cccc(Cl)c3)no2)C1.
What is the InChIKey of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine?
The InChIKey is QKFWHUCHZBAYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-4-3-7-16(18,10-11)15-19-14(20-21-15)9-12-5-2-6-13(17)8-12/h2,5-6,8,11H,3-4,7,9-10,18H2,1H3.
What are the key properties of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine?
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine has a molecular weight of 305.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 61289967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).