tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

C15H27N3O2 — CID 103872031

IUPACtert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-12(17-14(19)20-15(2,3)4)6-8-16-10-13-7-9-18(5)11-13/h7,9,11-12,16H,6,8,10H2,1-5H3,(H,17,19)
InChIKeyZHGXIQLUMSLPNB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (PubChem CID 103872031) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
PubChem CID103872031
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCC(CCNCc1ccn(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2/c1-12(17-14(19)20-15(2,3)4)6-8-16-10-13-7-9-18(5)11-13/h7,9,11-12,16H,6,8,10H2,1-5H3,(H,17,19)
InChIKeyZHGXIQLUMSLPNB-UHFFFAOYSA-N
XLogP2.42
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872055
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
tert-butyl N-[4-[(1-propylimidazol-2-yl)methylamino]butan-2-yl]carbamate
CID 107246928
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (CID 103872031) is tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is CC(CCNCc1ccn(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is ZHGXIQLUMSLPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-12(17-14(19)20-15(2,3)4)6-8-16-10-13-7-9-18(5)11-13/h7,9,11-12,16H,6,8,10H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 103872031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).