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

C16H30N4O2 — CID 103753203

IUPACtert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1cnc(C)[nH]1
InChIInChI=1S/C16H30N4O2/c1-6-7-8-13(9-19-15(21)22-16(3,4)5)18-11-14-10-17-12(2)20-14/h10,13,18H,6-9,11H2,1-5H3,(H,17,20)(H,19,21)
InChIKeyHFJPWIBTRWOGGE-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.89
Rot. Bonds8

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

tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate (PubChem CID 103753203) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
PubChem CID103753203
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1cnc(C)[nH]1
InChIInChI=1S/C16H30N4O2/c1-6-7-8-13(9-19-15(21)22-16(3,4)5)18-11-14-10-17-12(2)20-14/h10,13,18H,6-9,11H2,1-5H3,(H,17,20)(H,19,21)
InChIKeyHFJPWIBTRWOGGE-UHFFFAOYSA-N
XLogP2.89
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
tert-butyl N-[2-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 103753218
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114273623
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
CID 113415120
tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
CID 107256585
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-(1H-pyrazol-5-ylmethylamino)butyl]carbamate
CID 107251255
tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate (CID 103753203) is tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate is CCCCC(CNC(=O)OC(C)(C)C)NCc1cnc(C)[nH]1.
What is the InChIKey of tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate?
The InChIKey is HFJPWIBTRWOGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-6-7-8-13(9-19-15(21)22-16(3,4)5)18-11-14-10-17-12(2)20-14/h10,13,18H,6-9,11H2,1-5H3,(H,17,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate?
tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate is sourced from PubChem (CID 103753203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).