1-aminopropyl butanoate

C7H15NO2 — CID 174612990

IUPAC1-aminopropyl butanoate
SMILESCCCC(=O)OC(N)CC
InChIInChI=1S/C7H15NO2/c1-3-5-7(9)10-6(8)4-2/h6H,3-5,8H2,1-2H3
InChIKeyNCSDBQHIFMCMLE-UHFFFAOYSA-N
MW145.20 g/mol
LogP1.02
Rot. Bonds4

About 1-aminopropyl butanoate

1-aminopropyl butanoate (PubChem CID 174612990) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 1-aminopropyl butanoate.

Molecular Properties

Compound Name1-aminopropyl butanoate
PubChem CID174612990
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name1-aminopropyl butanoate
SMILESCCCC(=O)OC(N)CC
InChIInChI=1S/C7H15NO2/c1-3-5-7(9)10-6(8)4-2/h6H,3-5,8H2,1-2H3
InChIKeyNCSDBQHIFMCMLE-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-aminopropyl hexadecanoate
CID 87346245
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1-aminopropyl 2-(2,2-dimethylhydrazinyl)acetate
CID 19853524
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
1-aminopropyl prop-2-enoate;butane
CID 87190109
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
2-aminopropyl butanoate
CID 87536199
(1-amino-6-methylheptyl) pentanoate
CID 174993094

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl butanoate?
The IUPAC name of 1-aminopropyl butanoate (CID 174612990) is 1-aminopropyl butanoate.
What is the SMILES notation for 1-aminopropyl butanoate?
The canonical SMILES for 1-aminopropyl butanoate is CCCC(=O)OC(N)CC.
What is the InChIKey of 1-aminopropyl butanoate?
The InChIKey is NCSDBQHIFMCMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-3-5-7(9)10-6(8)4-2/h6H,3-5,8H2,1-2H3.
What are the key properties of 1-aminopropyl butanoate?
1-aminopropyl butanoate has a molecular weight of 145.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl butanoate is sourced from PubChem (CID 174612990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).