methyl 4-(dihexylamino)butanoate

C17H35NO2 — CID 142540666

IUPACmethyl 4-(dihexylamino)butanoate
SMILESCCCCCCN(CCCCCC)CCCC(=O)OC
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-14-18(15-11-9-7-5-2)16-12-13-17(19)20-3/h4-16H2,1-3H3
InChIKeyAMHLADKNPWHCLR-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.40
Rot. Bonds14

About methyl 4-(dihexylamino)butanoate

methyl 4-(dihexylamino)butanoate (PubChem CID 142540666) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is methyl 4-(dihexylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(dihexylamino)butanoate
PubChem CID142540666
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namemethyl 4-(dihexylamino)butanoate
SMILESCCCCCCN(CCCCCC)CCCC(=O)OC
InChIInChI=1S/C17H35NO2/c1-4-6-8-10-14-18(15-11-9-7-5-2)16-12-13-17(19)20-3/h4-16H2,1-3H3
InChIKeyAMHLADKNPWHCLR-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dihexylamino)propanoate
CID 11032971
methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
CID 130236666
methyl 6-[3-aminopropyl(butyl)amino]hexanoate
CID 89208280
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl tetradecanoate
CID 89052795
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dihexylamino)butanoate?
The IUPAC name of methyl 4-(dihexylamino)butanoate (CID 142540666) is methyl 4-(dihexylamino)butanoate.
What is the SMILES notation for methyl 4-(dihexylamino)butanoate?
The canonical SMILES for methyl 4-(dihexylamino)butanoate is CCCCCCN(CCCCCC)CCCC(=O)OC.
What is the InChIKey of methyl 4-(dihexylamino)butanoate?
The InChIKey is AMHLADKNPWHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-4-6-8-10-14-18(15-11-9-7-5-2)16-12-13-17(19)20-3/h4-16H2,1-3H3.
What are the key properties of methyl 4-(dihexylamino)butanoate?
methyl 4-(dihexylamino)butanoate has a molecular weight of 285.47 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dihexylamino)butanoate is sourced from PubChem (CID 142540666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).