[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate

C12H16N2O3 — CID 100977078

IUPAC[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC(CCc1ccccc1)N(C)N=O
InChIInChI=1S/C12H16N2O3/c1-10(15)17-12(14(2)13-16)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyUPMNBEQHGXRELO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.12
Rot. Bonds6

About [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate

[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate (PubChem CID 100977078) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
PubChem CID100977078
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate
SMILESCC(=O)OC(CCc1ccccc1)N(C)N=O
InChIInChI=1S/C12H16N2O3/c1-10(15)17-12(14(2)13-16)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyUPMNBEQHGXRELO-UHFFFAOYSA-N
XLogP2.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenylpent-1-yn-3-yl acetate
CID 10035749
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
[1-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] acetate
CID 121475879
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
CID 56964806

Frequently Asked Questions

What is the IUPAC name of [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate?
The IUPAC name of [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate (CID 100977078) is [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate.
What is the SMILES notation for [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate?
The canonical SMILES for [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate is CC(=O)OC(CCc1ccccc1)N(C)N=O.
What is the InChIKey of [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate?
The InChIKey is UPMNBEQHGXRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-10(15)17-12(14(2)13-16)9-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3.
What are the key properties of [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate?
[1-[methyl(nitroso)amino]-3-phenylpropyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl(nitroso)amino]-3-phenylpropyl] acetate is sourced from PubChem (CID 100977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).