1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine

C13H17N3O — CID 116951082

IUPAC1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
SMILESCNC(c1ccc2ncoc2c1)C1CCNC1
InChIInChI=1S/C13H17N3O/c1-14-13(10-4-5-15-7-10)9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,10,13-15H,4-5,7H2,1H3
InChIKeyUVASCWSPEXHAFP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.70
Rot. Bonds3

About 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine

1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine (PubChem CID 116951082) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
PubChem CID116951082
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
SMILESCNC(c1ccc2ncoc2c1)C1CCNC1
InChIInChI=1S/C13H17N3O/c1-14-13(10-4-5-15-7-10)9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,10,13-15H,4-5,7H2,1H3
InChIKeyUVASCWSPEXHAFP-UHFFFAOYSA-N
XLogP1.70
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-6-yl)-N-methyl-1-piperidin-3-ylmethanamine
CID 116951296
1,3-benzoxazol-6-yl(piperidin-4-yl)methanamine
CID 116935891
6-[methylamino(pyrrolidin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 116951071
3-methyl-5-[methylamino(pyrrolidin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 116951093
6-[methylamino(pyrrolidin-3-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 116951044
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
1-(4-methoxy-3-methylphenyl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951010
6-propan-2-yl-1,3-benzoxazole
CID 21354846
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 116951094
1,3-benzoxazol-6-yl(pyrrolidin-2-yl)methanamine
CID 116935433
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937387

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine (CID 116951082) is 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine is CNC(c1ccc2ncoc2c1)C1CCNC1.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine?
The InChIKey is UVASCWSPEXHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-14-13(10-4-5-15-7-10)9-2-3-11-12(6-9)17-8-16-11/h2-3,6,8,10,13-15H,4-5,7H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine?
1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-N-methyl-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 116951082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).