3-(N-benzylanilino)propyl acetate

C18H21NO2 — CID 54183872

IUPAC3-(N-benzylanilino)propyl acetate
SMILESCC(=O)OCCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-16(20)21-14-8-13-19(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3
InChIKeyPDTMWHJVFFODAP-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.65
Rot. Bonds7

About 3-(N-benzylanilino)propyl acetate

3-(N-benzylanilino)propyl acetate (PubChem CID 54183872) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(N-benzylanilino)propyl acetate.

Molecular Properties

Compound Name3-(N-benzylanilino)propyl acetate
PubChem CID54183872
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-(N-benzylanilino)propyl acetate
SMILESCC(=O)OCCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-16(20)21-14-8-13-19(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3
InChIKeyPDTMWHJVFFODAP-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.65
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

2-(N-decylanilino)ethyl acetate
CID 70658915
4-(N-phenylanilino)butyl acetate
CID 2782353
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
2-[1-[4-(dibenzylamino)phenyl]cyclobutyl]ethyl acetate
CID 70890140
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
N-benzyl-N-(2-ethoxyethyl)aniline
CID 57253291
N-benzyl-N-propylaniline
CID 14671265
2-phenylethyl acetate
CID 7654
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzylanilino)propyl acetate?
The IUPAC name of 3-(N-benzylanilino)propyl acetate (CID 54183872) is 3-(N-benzylanilino)propyl acetate.
What is the SMILES notation for 3-(N-benzylanilino)propyl acetate?
The canonical SMILES for 3-(N-benzylanilino)propyl acetate is CC(=O)OCCCN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(N-benzylanilino)propyl acetate?
The InChIKey is PDTMWHJVFFODAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-16(20)21-14-8-13-19(18-11-6-3-7-12-18)15-17-9-4-2-5-10-17/h2-7,9-12H,8,13-15H2,1H3.
What are the key properties of 3-(N-benzylanilino)propyl acetate?
3-(N-benzylanilino)propyl acetate has a molecular weight of 283.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzylanilino)propyl acetate is sourced from PubChem (CID 54183872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).