3-anilinopropyl 3-butan-2-ylbenzoate

C20H25NO2 — CID 175424890

IUPAC3-anilinopropyl 3-butan-2-ylbenzoate
SMILESCCC(C)c1cccc(C(=O)OCCCNc2ccccc2)c1
InChIInChI=1S/C20H25NO2/c1-3-16(2)17-9-7-10-18(15-17)20(22)23-14-8-13-21-19-11-5-4-6-12-19/h4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3
InChIKeyCMBJZLFPRQWDQA-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.86
Rot. Bonds8

About 3-anilinopropyl 3-butan-2-ylbenzoate

3-anilinopropyl 3-butan-2-ylbenzoate (PubChem CID 175424890) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-anilinopropyl 3-butan-2-ylbenzoate.

Molecular Properties

Compound Name3-anilinopropyl 3-butan-2-ylbenzoate
PubChem CID175424890
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name3-anilinopropyl 3-butan-2-ylbenzoate
SMILESCCC(C)c1cccc(C(=O)OCCCNc2ccccc2)c1
InChIInChI=1S/C20H25NO2/c1-3-16(2)17-9-7-10-18(15-17)20(22)23-14-8-13-21-19-11-5-4-6-12-19/h4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3
InChIKeyCMBJZLFPRQWDQA-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;heptyl 4-butan-2-ylbenzoate
CID 165052058
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of 3-anilinopropyl 3-butan-2-ylbenzoate?
The IUPAC name of 3-anilinopropyl 3-butan-2-ylbenzoate (CID 175424890) is 3-anilinopropyl 3-butan-2-ylbenzoate.
What is the SMILES notation for 3-anilinopropyl 3-butan-2-ylbenzoate?
The canonical SMILES for 3-anilinopropyl 3-butan-2-ylbenzoate is CCC(C)c1cccc(C(=O)OCCCNc2ccccc2)c1.
What is the InChIKey of 3-anilinopropyl 3-butan-2-ylbenzoate?
The InChIKey is CMBJZLFPRQWDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-16(2)17-9-7-10-18(15-17)20(22)23-14-8-13-21-19-11-5-4-6-12-19/h4-7,9-12,15-16,21H,3,8,13-14H2,1-2H3.
What are the key properties of 3-anilinopropyl 3-butan-2-ylbenzoate?
3-anilinopropyl 3-butan-2-ylbenzoate has a molecular weight of 311.42 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropyl 3-butan-2-ylbenzoate is sourced from PubChem (CID 175424890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).