2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate

C12H15N3O3 — CID 83211795

IUPAC2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
SMILESN#CCOc1ccccc1CNCCOC(N)=O
InChIInChI=1S/C12H15N3O3/c13-5-7-17-11-4-2-1-3-10(11)9-15-6-8-18-12(14)16/h1-4,15H,6-9H2,(H2,14,16)
InChIKeyQTZWOXBWBJIODW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.77
Rot. Bonds7

About 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate

2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate (PubChem CID 83211795) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
PubChem CID83211795
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
SMILESN#CCOc1ccccc1CNCCOC(N)=O
InChIInChI=1S/C12H15N3O3/c13-5-7-17-11-4-2-1-3-10(11)9-15-6-8-18-12(14)16/h1-4,15H,6-9H2,(H2,14,16)
InChIKeyQTZWOXBWBJIODW-UHFFFAOYSA-N
XLogP0.77
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.77
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

2-[(2-prop-2-enoxyphenyl)methylamino]ethyl carbamate
CID 83211974
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
CID 106397256
2-[[2-(cyanomethoxy)phenyl]methylamino]-N-propylacetamide
CID 43221379
4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
CID 112731938
2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
CID 66176329
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
CID 106324858
2-(2-ethylphenoxy)acetonitrile
CID 22688439
2-(quinolin-8-ylmethylamino)ethyl carbamate
CID 83209261
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate?
The IUPAC name of 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate (CID 83211795) is 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate.
What is the SMILES notation for 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate?
The canonical SMILES for 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate is N#CCOc1ccccc1CNCCOC(N)=O.
What is the InChIKey of 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate?
The InChIKey is QTZWOXBWBJIODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-5-7-17-11-4-2-1-3-10(11)9-15-6-8-18-12(14)16/h1-4,15H,6-9H2,(H2,14,16).
What are the key properties of 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate?
2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate has a molecular weight of 249.27 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate is sourced from PubChem (CID 83211795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).