3-(3-methylbutylamino)propyl 2-phenylacetate

C16H25NO2 — CID 82531995

IUPAC3-(3-methylbutylamino)propyl 2-phenylacetate
SMILESCC(C)CCNCCCOC(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO2/c1-14(2)9-11-17-10-6-12-19-16(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,17H,6,9-13H2,1-2H3
InChIKeyLTFKNYLKVCHXCJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.80
Rot. Bonds9

About 3-(3-methylbutylamino)propyl 2-phenylacetate

3-(3-methylbutylamino)propyl 2-phenylacetate (PubChem CID 82531995) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propyl 2-phenylacetate.

Molecular Properties

Compound Name3-(3-methylbutylamino)propyl 2-phenylacetate
PubChem CID82531995
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-(3-methylbutylamino)propyl 2-phenylacetate
SMILESCC(C)CCNCCCOC(=O)Cc1ccccc1
InChIInChI=1S/C16H25NO2/c1-14(2)9-11-17-10-6-12-19-16(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,17H,6,9-13H2,1-2H3
InChIKeyLTFKNYLKVCHXCJ-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.80
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

3-methylbutyl 2-phenylacetate
CID 7600
3-(3-methylbutylamino)propyl furan-2-carboxylate
CID 82532005
3-(3-methylbutylamino)propyl 2-methylpropanoate
CID 82532012
3-(2-phenylethylamino)propyl propanoate
CID 82532105
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
benzyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
CID 67767401
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
2-acetamidoethyl 2-phenylacetate
CID 139889118
2,6-dimethylheptan-2-yl 2-phenylacetate
CID 154628411
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
octyl 2-phenylacetate;oxophosphanium
CID 160645862
8-methylnonyl 3-phenylpropanoate
CID 129279386

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)propyl 2-phenylacetate?
The IUPAC name of 3-(3-methylbutylamino)propyl 2-phenylacetate (CID 82531995) is 3-(3-methylbutylamino)propyl 2-phenylacetate.
What is the SMILES notation for 3-(3-methylbutylamino)propyl 2-phenylacetate?
The canonical SMILES for 3-(3-methylbutylamino)propyl 2-phenylacetate is CC(C)CCNCCCOC(=O)Cc1ccccc1.
What is the InChIKey of 3-(3-methylbutylamino)propyl 2-phenylacetate?
The InChIKey is LTFKNYLKVCHXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-14(2)9-11-17-10-6-12-19-16(18)13-15-7-4-3-5-8-15/h3-5,7-8,14,17H,6,9-13H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)propyl 2-phenylacetate?
3-(3-methylbutylamino)propyl 2-phenylacetate has a molecular weight of 263.38 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propyl 2-phenylacetate is sourced from PubChem (CID 82531995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).