tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate

C12H22N4O2 — CID 114704399

IUPACtert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCCN
InChIInChI=1S/C12H22N4O2/c1-12(2,3)18-11(17)15-8-10-7-14-9-16(10)6-4-5-13/h7,9H,4-6,8,13H2,1-3H3,(H,15,17)
InChIKeyZKVLXWNARCRVGP-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.26
Rot. Bonds5

About tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114704399) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
PubChem CID114704399
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nametert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CCCN
InChIInChI=1S/C12H22N4O2/c1-12(2,3)18-11(17)15-8-10-7-14-9-16(10)6-4-5-13/h7,9H,4-6,8,13H2,1-3H3,(H,15,17)
InChIKeyZKVLXWNARCRVGP-UHFFFAOYSA-N
XLogP1.26
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[1-[3-(3-aminopropyl)imidazol-4-yl]ethyl]carbamate
CID 114704397
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate (CID 114704399) is tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CCCN.
What is the InChIKey of tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is ZKVLXWNARCRVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-12(2,3)18-11(17)15-8-10-7-14-9-16(10)6-4-5-13/h7,9H,4-6,8,13H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114704399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).