tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate

C15H27N3O2 — CID 107245208

IUPACtert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
SMILESCCn1cccc1CNCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-6-18-10-7-8-13(18)12-16-9-11-17(5)14(19)20-15(2,3)4/h7-8,10,16H,6,9,11-12H2,1-5H3
InChIKeyXODMCKOALNUSFY-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate (PubChem CID 107245208) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
PubChem CID107245208
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
SMILESCCn1cccc1CNCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-6-18-10-7-8-13(18)12-16-9-11-17(5)14(19)20-15(2,3)4/h7-8,10,16H,6,9,11-12H2,1-5H3
InChIKeyXODMCKOALNUSFY-UHFFFAOYSA-N
XLogP2.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
CID 107240502
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]acetamide
CID 66411108
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245125
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propylpropanamide
CID 66443625
tert-butyl N-[2-(1H-indol-6-ylmethylamino)ethyl]-N-methylcarbamate
CID 107244952
tert-butyl N-[2-[(2-hydroxy-5-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103920808
tert-butyl N-[2-[(4-hydroxy-3-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953303
N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
CID 66411958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate (CID 107245208) is tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate is CCn1cccc1CNCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The InChIKey is XODMCKOALNUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-6-18-10-7-8-13(18)12-16-9-11-17(5)14(19)20-15(2,3)4/h7-8,10,16H,6,9,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate has a molecular weight of 281.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 107245208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).