methyl 6-[3-aminopropyl(butyl)amino]hexanoate

C14H30N2O2 — CID 89208280

IUPACmethyl 6-[3-aminopropyl(butyl)amino]hexanoate
SMILESCCCCN(CCCN)CCCCCC(=O)OC
InChIInChI=1S/C14H30N2O2/c1-3-4-11-16(13-8-10-15)12-7-5-6-9-14(17)18-2/h3-13,15H2,1-2H3
InChIKeyGTQYGZDCSYEOAN-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.17
Rot. Bonds12

About methyl 6-[3-aminopropyl(butyl)amino]hexanoate

methyl 6-[3-aminopropyl(butyl)amino]hexanoate (PubChem CID 89208280) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is methyl 6-[3-aminopropyl(butyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-aminopropyl(butyl)amino]hexanoate
PubChem CID89208280
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Namemethyl 6-[3-aminopropyl(butyl)amino]hexanoate
SMILESCCCCN(CCCN)CCCCCC(=O)OC
InChIInChI=1S/C14H30N2O2/c1-3-4-11-16(13-8-10-15)12-7-5-6-9-14(17)18-2/h3-13,15H2,1-2H3
InChIKeyGTQYGZDCSYEOAN-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(dihexylamino)butanoate
CID 142540666
methyl 3-(dihexylamino)propanoate
CID 11032971
methyl 3-[2-aminoethyl(hexyl)amino]propanoate;methyl 6-(5-aminopentylamino)hexanoate;methyl 6-[5-[(3-methoxy-3-oxopropyl)amino]pentylamino]hexanoate
CID 157083550
methyl 10-aminodecanoate
CID 10655700
methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
CID 130236666
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-aminopropyl(butyl)amino]hexanoate?
The IUPAC name of methyl 6-[3-aminopropyl(butyl)amino]hexanoate (CID 89208280) is methyl 6-[3-aminopropyl(butyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[3-aminopropyl(butyl)amino]hexanoate?
The canonical SMILES for methyl 6-[3-aminopropyl(butyl)amino]hexanoate is CCCCN(CCCN)CCCCCC(=O)OC.
What is the InChIKey of methyl 6-[3-aminopropyl(butyl)amino]hexanoate?
The InChIKey is GTQYGZDCSYEOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-3-4-11-16(13-8-10-15)12-7-5-6-9-14(17)18-2/h3-13,15H2,1-2H3.
What are the key properties of methyl 6-[3-aminopropyl(butyl)amino]hexanoate?
methyl 6-[3-aminopropyl(butyl)amino]hexanoate has a molecular weight of 258.41 g/mol, XLogP of 2.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-aminopropyl(butyl)amino]hexanoate is sourced from PubChem (CID 89208280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).