[3-[(2-methylpropanoylamino)methyl]phenyl] formate

C12H15NO3 — CID 134309861

IUPAC[3-[(2-methylpropanoylamino)methyl]phenyl] formate
SMILESCC(C)C(=O)NCc1cccc(OC=O)c1
InChIInChI=1S/C12H15NO3/c1-9(2)12(15)13-7-10-4-3-5-11(6-10)16-8-14/h3-6,8-9H,7H2,1-2H3,(H,13,15)
InChIKeyGMFBPCCVMOBPPB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.49
Rot. Bonds5

About [3-[(2-methylpropanoylamino)methyl]phenyl] formate

[3-[(2-methylpropanoylamino)methyl]phenyl] formate (PubChem CID 134309861) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [3-[(2-methylpropanoylamino)methyl]phenyl] formate.

Molecular Properties

Compound Name[3-[(2-methylpropanoylamino)methyl]phenyl] formate
PubChem CID134309861
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[3-[(2-methylpropanoylamino)methyl]phenyl] formate
SMILESCC(C)C(=O)NCc1cccc(OC=O)c1
InChIInChI=1S/C12H15NO3/c1-9(2)12(15)13-7-10-4-3-5-11(6-10)16-8-14/h3-6,8-9H,7H2,1-2H3,(H,13,15)
InChIKeyGMFBPCCVMOBPPB-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylpropanamide
CID 62671028
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
4-[(3-ethoxyphenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496650

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropanoylamino)methyl]phenyl] formate?
The IUPAC name of [3-[(2-methylpropanoylamino)methyl]phenyl] formate (CID 134309861) is [3-[(2-methylpropanoylamino)methyl]phenyl] formate.
What is the SMILES notation for [3-[(2-methylpropanoylamino)methyl]phenyl] formate?
The canonical SMILES for [3-[(2-methylpropanoylamino)methyl]phenyl] formate is CC(C)C(=O)NCc1cccc(OC=O)c1.
What is the InChIKey of [3-[(2-methylpropanoylamino)methyl]phenyl] formate?
The InChIKey is GMFBPCCVMOBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(2)12(15)13-7-10-4-3-5-11(6-10)16-8-14/h3-6,8-9H,7H2,1-2H3,(H,13,15).
What are the key properties of [3-[(2-methylpropanoylamino)methyl]phenyl] formate?
[3-[(2-methylpropanoylamino)methyl]phenyl] formate has a molecular weight of 221.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropanoylamino)methyl]phenyl] formate is sourced from PubChem (CID 134309861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).