tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate

C18H29N3O2 — CID 89272020

IUPACtert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCCN(c2ccccc2N)C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-11-10-14-7-6-12-21(13-14)16-9-5-4-8-15(16)19/h4-5,8-9,14H,6-7,10-13,19H2,1-3H3,(H,20,22)
InChIKeyNMVWHCVYUQTOKS-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate (PubChem CID 89272020) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
PubChem CID89272020
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1CCCN(c2ccccc2N)C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-11-10-14-7-6-12-21(13-14)16-9-5-4-8-15(16)19/h4-5,8-9,14H,6-7,10-13,19H2,1-3H3,(H,20,22)
InChIKeyNMVWHCVYUQTOKS-UHFFFAOYSA-N
XLogP3.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.40
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-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
[1-(2-aminophenyl)piperidin-3-yl]methanol
CID 43590222
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline
CID 171546472
tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
tert-butyl N-[2-[1-(2-methoxy-2-methylpropanoyl)piperidin-3-yl]ethyl]carbamate
CID 119051444
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
CID 174754982
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate (CID 89272020) is tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCCN(c2ccccc2N)C1.
What is the InChIKey of tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate?
The InChIKey is NMVWHCVYUQTOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-11-10-14-7-6-12-21(13-14)16-9-5-4-8-15(16)19/h4-5,8-9,14H,6-7,10-13,19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 89272020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).