N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

C14H16ClN3O2 — CID 99633688

IUPACN-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Cl)ccc1CNc1nnc([C@@H]2CCCO2)o1
InChIInChI=1S/C14H16ClN3O2/c1-9-7-11(15)5-4-10(9)8-16-14-18-17-13(20-14)12-3-2-6-19-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyHGRHHBJYWILYGW-LBPRGKRZSA-N
MW293.75 g/mol
LogP3.50
Rot. Bonds4

About N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 99633688) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
PubChem CID99633688
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Cl)ccc1CNc1nnc([C@@H]2CCCO2)o1
InChIInChI=1S/C14H16ClN3O2/c1-9-7-11(15)5-4-10(9)8-16-14-18-17-13(20-14)12-3-2-6-19-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyHGRHHBJYWILYGW-LBPRGKRZSA-N
XLogP3.50
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (CID 99633688) is N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is Cc1cc(Cl)ccc1CNc1nnc([C@@H]2CCCO2)o1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HGRHHBJYWILYGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9-7-11(15)5-4-10(9)8-16-14-18-17-13(20-14)12-3-2-6-19-12/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 293.75 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 99633688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).