tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate

C17H23N3O2 — CID 107239519

IUPACtert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)11-18-12-15-5-4-10-19-15/h4-10,18-19H,11-12H2,1-3H3,(H,20,21)
InChIKeyRRTUHBIEOSOWLJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate

tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate (PubChem CID 107239519) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
PubChem CID107239519
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc[nH]2)cc1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)11-18-12-15-5-4-10-19-15/h4-10,18-19H,11-12H2,1-3H3,(H,20,21)
InChIKeyRRTUHBIEOSOWLJ-UHFFFAOYSA-N
XLogP3.65
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
CID 114076676
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240774
tert-butyl N-[4-[(piperidin-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239512
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate (CID 107239519) is tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNCc2ccc[nH]2)cc1.
What is the InChIKey of tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate?
The InChIKey is RRTUHBIEOSOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-14-8-6-13(7-9-14)11-18-12-15-5-4-10-19-15/h4-10,18-19H,11-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate?
tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 107239519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).