tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate

C17H29N3O2 — CID 107253837

IUPACtert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NC(C)c1cccnc1
InChIInChI=1S/C17H29N3O2/c1-6-8-15(12-19-16(21)22-17(3,4)5)20-13(2)14-9-7-10-18-11-14/h7,9-11,13,15,20H,6,8,12H2,1-5H3,(H,19,21)
InChIKeyCNEHBJUTQRUMFK-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate

tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate (PubChem CID 107253837) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
PubChem CID107253837
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NC(C)c1cccnc1
InChIInChI=1S/C17H29N3O2/c1-6-8-15(12-19-16(21)22-17(3,4)5)20-13(2)14-9-7-10-18-11-14/h7,9-11,13,15,20H,6,8,12H2,1-5H3,(H,19,21)
InChIKeyCNEHBJUTQRUMFK-UHFFFAOYSA-N
XLogP3.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[1-(4-hydroxyphenyl)ethylamino]pentyl]carbamate
CID 107253639
tert-butyl N-[2-[1-(1,3-thiazol-2-yl)ethylamino]pentyl]carbamate
CID 107253798
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[2-[1-(2-fluorophenyl)ethylamino]pentyl]carbamate
CID 107253634
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-[[3-(1-pyridin-3-ylethylamino)phenyl]methyl]carbamate
CID 113354942
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
N-pentan-2-yl-2-[[(1R)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404441
N-[(1S)-1-pyridin-3-ylethyl]undecan-6-amine
CID 81407378
tert-butyl N-[2-(heptan-4-ylamino)propyl]carbamate
CID 107248426
tert-butyl N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentyl]carbamate
CID 107253757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate (CID 107253837) is tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NC(C)c1cccnc1.
What is the InChIKey of tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate?
The InChIKey is CNEHBJUTQRUMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-8-15(12-19-16(21)22-17(3,4)5)20-13(2)14-9-7-10-18-11-14/h7,9-11,13,15,20H,6,8,12H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate?
tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate is sourced from PubChem (CID 107253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).