5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

C11H15N3O2 — CID 115195345

IUPAC5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CNCCN)cc21
InChIInChI=1S/C11H15N3O2/c1-14-9-6-8(7-13-5-4-12)2-3-10(9)16-11(14)15/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyKTDNUOVZJZQFDP-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.18
Rot. Bonds4

About 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one

5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115195345) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115195345
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CNCCN)cc21
InChIInChI=1S/C11H15N3O2/c1-14-9-6-8(7-13-5-4-12)2-3-10(9)16-11(14)15/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyKTDNUOVZJZQFDP-UHFFFAOYSA-N
XLogP0.18
TPSA73.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]ethanesulfonamide
CID 110786920
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 115195345) is 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CNCCN)cc21.
What is the InChIKey of 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KTDNUOVZJZQFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-9-6-8(7-13-5-4-12)2-3-10(9)16-11(14)15/h2-3,6,13H,4-5,7,12H2,1H3.
What are the key properties of 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 221.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115195345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).