tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate

C16H29N3O2 — CID 107253653

IUPACtert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccn(C)c1
InChIInChI=1S/C16H29N3O2/c1-6-7-14(11-18-15(20)21-16(2,3)4)17-10-13-8-9-19(5)12-13/h8-9,12,14,17H,6-7,10-11H2,1-5H3,(H,18,20)
InChIKeyQYPKVPHBEKPJLR-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate (PubChem CID 107253653) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
PubChem CID107253653
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccn(C)c1
InChIInChI=1S/C16H29N3O2/c1-6-7-14(11-18-15(20)21-16(2,3)4)17-10-13-8-9-19(5)12-13/h8-9,12,14,17H,6-7,10-11H2,1-5H3,(H,18,20)
InChIKeyQYPKVPHBEKPJLR-UHFFFAOYSA-N
XLogP2.81
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]heptan-4-amine
CID 115677495
N-[(1-methylpyrrol-3-yl)methyl]hexan-3-amine
CID 66398785
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581
tert-butyl N-[2-(2-ethylbutylamino)pentyl]carbamate
CID 107253795
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate (CID 107253653) is tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1ccn(C)c1.
What is the InChIKey of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate?
The InChIKey is QYPKVPHBEKPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-6-7-14(11-18-15(20)21-16(2,3)4)17-10-13-8-9-19(5)12-13/h8-9,12,14,17H,6-7,10-11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate has a molecular weight of 295.43 g/mol, XLogP of 2.81, 7 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-methylpyrrol-3-yl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).