tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate

C14H20N2O2 — CID 46941930

IUPACtert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11(9-16)10-5-4-6-12(15)7-10/h4-7,11H,8-9,15H2,1-3H3
InChIKeyHXHNQHQOZCBDDG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate

tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate (PubChem CID 46941930) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate
PubChem CID46941930
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cccc(N)c2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11(9-16)10-5-4-6-12(15)7-10/h4-7,11H,8-9,15H2,1-3H3
InChIKeyHXHNQHQOZCBDDG-UHFFFAOYSA-N
XLogP2.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 22061016
tert-butyl N-[(4-aminophenyl)methyl]carbamate
CID 2756041
tert-butyl N-((3-aminophenyl)methyl)carbamate
CID 10775412
tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate
CID 22569414
tert-butyl N-(2-(3-aminophenyl)ethyl)carbamate
CID 22674099
Tert-butyl 4-aminophenethylcarbamate
CID 382207
6-Amino-2-N-Boc-1,2,3,4-tetrahydro-isoquinoline
CID 2756371
(R)-[1-(4-Amino-phenyl)-ethyl]-carbamic acid tert-butyl ester
CID 10633571
tert-Butyl (S)-(1-(4-aminophenyl)ethyl)carbamate
CID 10776210
tert-butyl N-[(3-aminophenyl)methyl]-N-methylcarbamate
CID 10847423
tert-butyl N-[(4-aminophenyl)methyl]-N-methylcarbamate
CID 11637262
3-(1'-Aminoethyl)-1-N-Boc-aniline
CID 16740731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate (CID 46941930) is tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cccc(N)c2)C1.
What is the InChIKey of tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate?
The InChIKey is HXHNQHQOZCBDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11(9-16)10-5-4-6-12(15)7-10/h4-7,11H,8-9,15H2,1-3H3.
What are the key properties of tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate?
tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-aminophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 46941930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).