1-(N-methylanilino)dodecan-2-yl acetate

C21H35NO2 — CID 100993533

IUPAC1-(N-methylanilino)dodecan-2-yl acetate
SMILESCCCCCCCCCCC(CN(C)c1ccccc1)OC(C)=O
InChIInChI=1S/C21H35NO2/c1-4-5-6-7-8-9-10-14-17-21(24-19(2)23)18-22(3)20-15-12-11-13-16-20/h11-13,15-16,21H,4-10,14,17-18H2,1-3H3
InChIKeyRPRRKVJDIYEDKW-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.59
Rot. Bonds13

About 1-(N-methylanilino)dodecan-2-yl acetate

1-(N-methylanilino)dodecan-2-yl acetate (PubChem CID 100993533) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(N-methylanilino)dodecan-2-yl acetate.

Molecular Properties

Compound Name1-(N-methylanilino)dodecan-2-yl acetate
PubChem CID100993533
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-(N-methylanilino)dodecan-2-yl acetate
SMILESCCCCCCCCCCC(CN(C)c1ccccc1)OC(C)=O
InChIInChI=1S/C21H35NO2/c1-4-5-6-7-8-9-10-14-17-21(24-19(2)23)18-22(3)20-15-12-11-13-16-20/h11-13,15-16,21H,4-10,14,17-18H2,1-3H3
InChIKeyRPRRKVJDIYEDKW-UHFFFAOYSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-nonan-3-yl] acetate
CID 76967958
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
4-acetyloxynonanoic acid
CID 168891082
(3R)-3-acetyloxynonanoic acid
CID 54016264
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
16-hydroxyhexadecan-8-yl acetate
CID 175427631

Frequently Asked Questions

What is the IUPAC name of 1-(N-methylanilino)dodecan-2-yl acetate?
The IUPAC name of 1-(N-methylanilino)dodecan-2-yl acetate (CID 100993533) is 1-(N-methylanilino)dodecan-2-yl acetate.
What is the SMILES notation for 1-(N-methylanilino)dodecan-2-yl acetate?
The canonical SMILES for 1-(N-methylanilino)dodecan-2-yl acetate is CCCCCCCCCCC(CN(C)c1ccccc1)OC(C)=O.
What is the InChIKey of 1-(N-methylanilino)dodecan-2-yl acetate?
The InChIKey is RPRRKVJDIYEDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-4-5-6-7-8-9-10-14-17-21(24-19(2)23)18-22(3)20-15-12-11-13-16-20/h11-13,15-16,21H,4-10,14,17-18H2,1-3H3.
What are the key properties of 1-(N-methylanilino)dodecan-2-yl acetate?
1-(N-methylanilino)dodecan-2-yl acetate has a molecular weight of 333.52 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-methylanilino)dodecan-2-yl acetate is sourced from PubChem (CID 100993533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).