5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one

C14H18N2O3 — CID 115243683

IUPAC5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNCC3(CO)CC3)ccc2o1
InChIInChI=1S/C14H18N2O3/c17-9-14(4-5-14)8-15-6-3-10-1-2-12-11(7-10)16-13(18)19-12/h1-2,7,15,17H,3-6,8-9H2,(H,16,18)
InChIKeyWUIJUUQHCWIKAL-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.03
Rot. Bonds6

About 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one

5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115243683) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115243683
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CCNCC3(CO)CC3)ccc2o1
InChIInChI=1S/C14H18N2O3/c17-9-14(4-5-14)8-15-6-3-10-1-2-12-11(7-10)16-13(18)19-12/h1-2,7,15,17H,3-6,8-9H2,(H,16,18)
InChIKeyWUIJUUQHCWIKAL-UHFFFAOYSA-N
XLogP1.03
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115236711
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
[1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243618
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
[1-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243621
5-[(1-hydroxycyclopropyl)methyl]-3H-1,3-benzoxazol-2-one
CID 117293232
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110665286
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one (CID 115243683) is 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CCNCC3(CO)CC3)ccc2o1.
What is the InChIKey of 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WUIJUUQHCWIKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-9-14(4-5-14)8-15-6-3-10-1-2-12-11(7-10)16-13(18)19-12/h1-2,7,15,17H,3-6,8-9H2,(H,16,18).
What are the key properties of 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115243683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).