N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine

C13H17N3O — CID 97164630

IUPACN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
SMILESCN(C[C@H]1CCNC1)c1nc2ccccc2o1
InChIInChI=1S/C13H17N3O/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeySVFHMZNMIVCWID-JTQLQIEISA-N
MW231.30 g/mol
LogP1.87
Rot. Bonds3

About N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine

N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 97164630) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
PubChem CID97164630
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
SMILESCN(C[C@H]1CCNC1)c1nc2ccccc2o1
InChIInChI=1S/C13H17N3O/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
InChIKeySVFHMZNMIVCWID-JTQLQIEISA-N
XLogP1.87
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine (CID 97164630) is N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine is CN(C[C@H]1CCNC1)c1nc2ccccc2o1.
What is the InChIKey of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is SVFHMZNMIVCWID-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine?
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 97164630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).