N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine

C20H22N2O3 — CID 97017967

IUPACN-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1cc(COC[C@@H]2CCCCO2)cc(Nc2nc3ccccc3o2)c1
InChIInChI=1S/C20H22N2O3/c1-2-10-19-18(9-1)22-20(25-19)21-16-7-5-6-15(12-16)13-23-14-17-8-3-4-11-24-17/h1-2,5-7,9-10,12,17H,3-4,8,11,13-14H2,(H,21,22)/t17-/m0/s1
InChIKeyANYGDNPLHMZFHU-KRWDZBQOSA-N
MW338.41 g/mol
LogP4.66
Rot. Bonds6

About N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine

N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 97017967) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID97017967
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1cc(COC[C@@H]2CCCCO2)cc(Nc2nc3ccccc3o2)c1
InChIInChI=1S/C20H22N2O3/c1-2-10-19-18(9-1)22-20(25-19)21-16-7-5-6-15(12-16)13-23-14-17-8-3-4-11-24-17/h1-2,5-7,9-10,12,17H,3-4,8,11,13-14H2,(H,21,22)/t17-/m0/s1
InChIKeyANYGDNPLHMZFHU-KRWDZBQOSA-N
XLogP4.66
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine (CID 97017967) is N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine is c1cc(COC[C@@H]2CCCCO2)cc(Nc2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is ANYGDNPLHMZFHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-10-19-18(9-1)22-20(25-19)21-16-7-5-6-15(12-16)13-23-14-17-8-3-4-11-24-17/h1-2,5-7,9-10,12,17H,3-4,8,11,13-14H2,(H,21,22)/t17-/m0/s1.
What are the key properties of N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine?
N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 338.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 97017967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).