tert-butyl 3-(quinolin-8-ylmethylamino)propanoate

C17H22N2O2 — CID 103700021

IUPACtert-butyl 3-(quinolin-8-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc2cccnc12
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-15(20)9-11-18-12-14-7-4-6-13-8-5-10-19-16(13)14/h4-8,10,18H,9,11-12H2,1-3H3
InChIKeyRYRHBFHVMVRGAU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 3-(quinolin-8-ylmethylamino)propanoate

tert-butyl 3-(quinolin-8-ylmethylamino)propanoate (PubChem CID 103700021) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 3-(quinolin-8-ylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(quinolin-8-ylmethylamino)propanoate
PubChem CID103700021
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 3-(quinolin-8-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNCc1cccc2cccnc12
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-15(20)9-11-18-12-14-7-4-6-13-8-5-10-19-16(13)14/h4-8,10,18H,9,11-12H2,1-3H3
InChIKeyRYRHBFHVMVRGAU-UHFFFAOYSA-N
XLogP3.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.06
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

tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
2-(quinolin-8-ylmethylamino)ethyl carbamate
CID 83209261
ethyl 2-[2-(quinolin-8-ylmethylamino)ethoxy]acetate
CID 103258791
tert-butyl (2R)-4-methyl-2-(quinolin-8-ylmethylamino)pentanoate
CID 75380269
2-(quinolin-8-ylmethylamino)acetic acid
CID 43135065
N-(quinolin-8-ylmethyl)butan-1-amine
CID 28613793
3-(tert-butylamino)-N-(quinolin-8-ylmethyl)propanamide
CID 81427105
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
2-methyl-N-(quinolin-8-ylmethyl)propan-2-amine
CID 28608485
tert-butyl 3-(benzylamino)propanoate
CID 10776134
2,2-dimethyl-3-(2-quinolin-8-ylethylamino)propanoic acid
CID 81426656
N-(2-methoxyethyl)-2-(quinolin-8-ylmethylamino)acetamide
CID 112723633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(quinolin-8-ylmethylamino)propanoate?
The IUPAC name of tert-butyl 3-(quinolin-8-ylmethylamino)propanoate (CID 103700021) is tert-butyl 3-(quinolin-8-ylmethylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(quinolin-8-ylmethylamino)propanoate?
The canonical SMILES for tert-butyl 3-(quinolin-8-ylmethylamino)propanoate is CC(C)(C)OC(=O)CCNCc1cccc2cccnc12.
What is the InChIKey of tert-butyl 3-(quinolin-8-ylmethylamino)propanoate?
The InChIKey is RYRHBFHVMVRGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-15(20)9-11-18-12-14-7-4-6-13-8-5-10-19-16(13)14/h4-8,10,18H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(quinolin-8-ylmethylamino)propanoate?
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate has a molecular weight of 286.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(quinolin-8-ylmethylamino)propanoate is sourced from PubChem (CID 103700021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).