tert-butyl 6-(benzylamino)hexanoate

C17H27NO2 — CID 10755019

IUPACtert-butyl 6-(benzylamino)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-17(2,3)20-16(19)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h4,6-7,10-11,18H,5,8-9,12-14H2,1-3H3
InChIKeyGAKQPBJQSMQLBY-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl 6-(benzylamino)hexanoate

tert-butyl 6-(benzylamino)hexanoate (PubChem CID 10755019) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl 6-(benzylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(benzylamino)hexanoate
PubChem CID10755019
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nametert-butyl 6-(benzylamino)hexanoate
SMILESCC(C)(C)OC(=O)CCCCCNCc1ccccc1
InChIInChI=1S/C17H27NO2/c1-17(2,3)20-16(19)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h4,6-7,10-11,18H,5,8-9,12-14H2,1-3H3
InChIKeyGAKQPBJQSMQLBY-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzylamino)hexanoate?
The IUPAC name of tert-butyl 6-(benzylamino)hexanoate (CID 10755019) is tert-butyl 6-(benzylamino)hexanoate.
What is the SMILES notation for tert-butyl 6-(benzylamino)hexanoate?
The canonical SMILES for tert-butyl 6-(benzylamino)hexanoate is CC(C)(C)OC(=O)CCCCCNCc1ccccc1.
What is the InChIKey of tert-butyl 6-(benzylamino)hexanoate?
The InChIKey is GAKQPBJQSMQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-17(2,3)20-16(19)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h4,6-7,10-11,18H,5,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 6-(benzylamino)hexanoate?
tert-butyl 6-(benzylamino)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(benzylamino)hexanoate is sourced from PubChem (CID 10755019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).