tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate

C17H27N3O2 — CID 156507897

IUPACtert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
SMILESCNc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)13-5-6-14(18)15(11-13)19-4/h5-6,11-12,19H,7-10,18H2,1-4H3
InChIKeyXXHFDSARUZMZDH-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate (PubChem CID 156507897) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
PubChem CID156507897
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
SMILESCNc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)13-5-6-14(18)15(11-13)19-4/h5-6,11-12,19H,7-10,18H2,1-4H3
InChIKeyXXHFDSARUZMZDH-UHFFFAOYSA-N
XLogP3.42
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl N-[2-amino-5-(1-ethylpiperidin-4-yl)phenyl]carbamate
CID 140655626
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[3-amino-4-(3-methylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488617
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate (CID 156507897) is tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate is CNc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate?
The InChIKey is XXHFDSARUZMZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-9-7-12(8-10-20)13-5-6-14(18)15(11-13)19-4/h5-6,11-12,19H,7-10,18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 156507897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).