tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate

C17H24N4O2 — CID 107239619

IUPACtert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
SMILESCc1ncc(CNCc2ccc(NC(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C17H24N4O2/c1-12-19-11-15(20-12)10-18-9-13-5-7-14(8-6-13)21-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyOGXRRECCERWYFY-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate

tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate (PubChem CID 107239619) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
PubChem CID107239619
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
SMILESCc1ncc(CNCc2ccc(NC(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C17H24N4O2/c1-12-19-11-15(20-12)10-18-9-13-5-7-14(8-6-13)21-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyOGXRRECCERWYFY-UHFFFAOYSA-N
XLogP3.35
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
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CID 103740257
tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
CID 113415120
[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]methanol
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tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
tert-butyl N-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]carbamate
CID 107239497
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
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate (CID 107239619) is tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate is Cc1ncc(CNCc2ccc(NC(=O)OC(C)(C)C)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate?
The InChIKey is OGXRRECCERWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-19-11-15(20-12)10-18-9-13-5-7-14(8-6-13)21-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 107239619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).