3-(methylamino)butyl formate

C6H13NO2 — CID 118246397

IUPAC3-(methylamino)butyl formate
SMILESCNC(C)CCOC=O
InChIInChI=1S/C6H13NO2/c1-6(7-2)3-4-9-5-8/h5-7H,3-4H2,1-2H3
InChIKeyCNBYDCZKBBCDCP-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.16
Rot. Bonds5

About 3-(methylamino)butyl formate

3-(methylamino)butyl formate (PubChem CID 118246397) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-(methylamino)butyl formate.

Molecular Properties

Compound Name3-(methylamino)butyl formate
PubChem CID118246397
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-(methylamino)butyl formate
SMILESCNC(C)CCOC=O
InChIInChI=1S/C6H13NO2/c1-6(7-2)3-4-9-5-8/h5-7H,3-4H2,1-2H3
InChIKeyCNBYDCZKBBCDCP-UHFFFAOYSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)butyl formate?
The IUPAC name of 3-(methylamino)butyl formate (CID 118246397) is 3-(methylamino)butyl formate.
What is the SMILES notation for 3-(methylamino)butyl formate?
The canonical SMILES for 3-(methylamino)butyl formate is CNC(C)CCOC=O.
What is the InChIKey of 3-(methylamino)butyl formate?
The InChIKey is CNBYDCZKBBCDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-6(7-2)3-4-9-5-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(methylamino)butyl formate?
3-(methylamino)butyl formate has a molecular weight of 131.18 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)butyl formate is sourced from PubChem (CID 118246397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).