2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C14H20Cl2N4O — CID 119929523

IUPAC2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCN(Cc1ccc(Cl)cc1)Cc1nc(C(C)(C)N)no1.Cl
InChIInChI=1S/C14H19ClN4O.ClH/c1-14(2,16)13-17-12(20-18-13)9-19(3)8-10-4-6-11(15)7-5-10;/h4-7H,8-9,16H2,1-3H3;1H
InChIKeyKKBHEQKCAGNWNP-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.97
Rot. Bonds5

About 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 119929523) has the molecular formula C14H20Cl2N4O and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID119929523
Molecular FormulaC14H20Cl2N4O
Molecular Weight331.25 g/mol
Exact Mass330.10
IUPAC Name2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCN(Cc1ccc(Cl)cc1)Cc1nc(C(C)(C)N)no1.Cl
InChIInChI=1S/C14H19ClN4O.ClH/c1-14(2,16)13-17-12(20-18-13)9-19(3)8-10-4-6-11(15)7-5-10;/h4-7H,8-9,16H2,1-3H3;1H
InChIKeyKKBHEQKCAGNWNP-UHFFFAOYSA-N
XLogP2.97
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 119929523) is 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CN(Cc1ccc(Cl)cc1)Cc1nc(C(C)(C)N)no1.Cl.
What is the InChIKey of 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is KKBHEQKCAGNWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O.ClH/c1-14(2,16)13-17-12(20-18-13)9-19(3)8-10-4-6-11(15)7-5-10;/h4-7H,8-9,16H2,1-3H3;1H.
What are the key properties of 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 331.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 119929523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).