tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate

C17H27N3O2 — CID 69427895

IUPACtert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(N)c1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-7-9-19-10-8-15)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12,18H2,1-3H3
InChIKeyDUDWWKDEWPSCKM-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate (PubChem CID 69427895) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
PubChem CID69427895
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(N)c1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-7-9-19-10-8-15)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12,18H2,1-3H3
InChIKeyDUDWWKDEWPSCKM-UHFFFAOYSA-N
XLogP2.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
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 N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-[(3-aminophenyl)methyl]-N-formylcarbamate
CID 145044979
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
CID 59663104
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
CID 159612992
tert-butyl N-[(3-aminophenyl)methyl]-N-(5-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 170358401
1-[(3-aminophenyl)methyl]-1-cyclopropyl-3,3-diethylurea
CID 79154554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate (CID 69427895) is tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(Cc1cccc(N)c1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
The InChIKey is DUDWWKDEWPSCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20(15-7-9-19-10-8-15)12-13-5-4-6-14(18)11-13/h4-6,11,15,19H,7-10,12,18H2,1-3H3.
What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate has a molecular weight of 305.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 69427895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).