tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate

C17H24N2O2 — CID 166025750

IUPACtert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,11-12H,7-10,18H2,1-3H3
InChIKeyXXJJVAXNOYUNST-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 166025750) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
PubChem CID166025750
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nametert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,11-12H,7-10,18H2,1-3H3
InChIKeyXXJJVAXNOYUNST-UHFFFAOYSA-N
XLogP3.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.68
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 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66876113
tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 68948434
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[(3-hydroxyphenyl)methylidene]-3-methylpiperidine-1-carboxylate
CID 66884464
tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66875728
methyl 4-benzylidenepiperidine-1-carboxylate
CID 22893849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate (CID 166025750) is tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2cccc(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is XXJJVAXNOYUNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-9-7-13(8-10-19)11-14-5-4-6-15(18)12-14/h4-6,11-12H,7-10,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 166025750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).