tert-butyl N-(1-pyridin-4-ylethylamino)carbamate

C12H19N3O2 — CID 16732605

IUPACtert-butyl N-(1-pyridin-4-ylethylamino)carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccncc1
InChIInChI=1S/C12H19N3O2/c1-9(10-5-7-13-8-6-10)14-15-11(16)17-12(2,3)4/h5-9,14H,1-4H3,(H,15,16)
InChIKeyOJRIRVIAYXMZRX-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl N-(1-pyridin-4-ylethylamino)carbamate

tert-butyl N-(1-pyridin-4-ylethylamino)carbamate (PubChem CID 16732605) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl N-(1-pyridin-4-ylethylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-pyridin-4-ylethylamino)carbamate
PubChem CID16732605
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl N-(1-pyridin-4-ylethylamino)carbamate
SMILESCC(NNC(=O)OC(C)(C)C)c1ccncc1
InChIInChI=1S/C12H19N3O2/c1-9(10-5-7-13-8-6-10)14-15-11(16)17-12(2,3)4/h5-9,14H,1-4H3,(H,15,16)
InChIKeyOJRIRVIAYXMZRX-UHFFFAOYSA-N
XLogP2.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
CID 124664887
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
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tert-butyl N-[1-(4-propylphenyl)ethylamino]carbamate
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tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[1-(1-pyridin-4-ylethylamino)butan-2-yl]carbamate
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tert-butyl N-[1-(1,3-thiazol-2-yl)ethylamino]carbamate
CID 107237311
tert-butyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]carbamate
CID 107236604
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
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tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-pyridin-4-ylethylamino)carbamate?
The IUPAC name of tert-butyl N-(1-pyridin-4-ylethylamino)carbamate (CID 16732605) is tert-butyl N-(1-pyridin-4-ylethylamino)carbamate.
What is the SMILES notation for tert-butyl N-(1-pyridin-4-ylethylamino)carbamate?
The canonical SMILES for tert-butyl N-(1-pyridin-4-ylethylamino)carbamate is CC(NNC(=O)OC(C)(C)C)c1ccncc1.
What is the InChIKey of tert-butyl N-(1-pyridin-4-ylethylamino)carbamate?
The InChIKey is OJRIRVIAYXMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(10-5-7-13-8-6-10)14-15-11(16)17-12(2,3)4/h5-9,14H,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(1-pyridin-4-ylethylamino)carbamate?
tert-butyl N-(1-pyridin-4-ylethylamino)carbamate has a molecular weight of 237.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-pyridin-4-ylethylamino)carbamate is sourced from PubChem (CID 16732605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).