tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate

C12H18ClN3O2 — CID 112639562

IUPACtert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3O2/c1-12(2,3)18-11(17)15-7-6-14-9-4-5-10(13)16-8-9/h4-5,8,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyUPXVRBSJGQUJNK-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate

tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate (PubChem CID 112639562) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
PubChem CID112639562
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Nametert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3O2/c1-12(2,3)18-11(17)15-7-6-14-9-4-5-10(13)16-8-9/h4-5,8,14H,6-7H2,1-3H3,(H,15,17)
InChIKeyUPXVRBSJGQUJNK-UHFFFAOYSA-N
XLogP2.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate (CID 112639562) is tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate?
The InChIKey is UPXVRBSJGQUJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(2,3)18-11(17)15-7-6-14-9-4-5-10(13)16-8-9/h4-5,8,14H,6-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate has a molecular weight of 271.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate is sourced from PubChem (CID 112639562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).