tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate

C17H27N3O2 — CID 142621531

IUPACtert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1cc(N)ccc1N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-12-11-13(18)5-6-15(12)20-9-7-14(8-10-20)19-16(21)22-17(2,3)4/h5-6,11,14H,7-10,18H2,1-4H3,(H,19,21)
InChIKeyUPZGSCNPHGXTKQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 142621531) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
PubChem CID142621531
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1cc(N)ccc1N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-12-11-13(18)5-6-15(12)20-9-7-14(8-10-20)19-16(21)22-17(2,3)4/h5-6,11,14H,7-10,18H2,1-4H3,(H,19,21)
InChIKeyUPZGSCNPHGXTKQ-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate (CID 142621531) is tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate is Cc1cc(N)ccc1N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate?
The InChIKey is UPZGSCNPHGXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-11-13(18)5-6-15(12)20-9-7-14(8-10-20)19-16(21)22-17(2,3)4/h5-6,11,14H,7-10,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 142621531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).