tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C16H33N3O2 — CID 66566102

IUPACtert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(CCN)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2/c1-13(2)19(15(20)21-16(3,4)5)12-14-7-6-9-18(11-14)10-8-17/h13-14H,6-12,17H2,1-5H3
InChIKeyJJNQSNCXQVERIK-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 66566102) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID66566102
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Nametert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(CCN)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2/c1-13(2)19(15(20)21-16(3,4)5)12-14-7-6-9-18(11-14)10-8-17/h13-14H,6-12,17H2,1-5H3
InChIKeyJJNQSNCXQVERIK-UHFFFAOYSA-N
XLogP2.30
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 66566102) is tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(CCN)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is JJNQSNCXQVERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-13(2)19(15(20)21-16(3,4)5)12-14-7-6-9-18(11-14)10-8-17/h13-14H,6-12,17H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 299.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66566102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).