tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate

C13H23N3O2 — CID 66338330

IUPACtert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1nccn1C
InChIInChI=1S/C13H23N3O2/c1-10(12(17)18-13(2,3)4)16(6)9-11-14-7-8-15(11)5/h7-8,10H,9H2,1-6H3
InChIKeyMJKISHDGDGEEIK-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate

tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate (PubChem CID 66338330) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
PubChem CID66338330
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1nccn1C
InChIInChI=1S/C13H23N3O2/c1-10(12(17)18-13(2,3)4)16(6)9-11-14-7-8-15(11)5/h7-8,10H,9H2,1-6H3
InChIKeyMJKISHDGDGEEIK-UHFFFAOYSA-N
XLogP1.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-methyl-2-N-[(1-methylimidazol-2-yl)methyl]propane-1,2-diamine
CID 63014615
methyl 2-(ethylamino)-2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pentanoate
CID 64704572
4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pentane-2,4-diamine
CID 64708051
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 107904600
2-(aminomethyl)-N,4,4-trimethyl-N-[(1-methylimidazol-2-yl)methyl]pentanamide
CID 107471639
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 79805245
methyl 5-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]furan-2-carboxylate
CID 79090257
4-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]aniline
CID 63013171
2-N,2,4-trimethyl-2-N-[(1-methylimidazol-2-yl)methyl]pentane-1,2-diamine
CID 63013012
3-methoxy-2-N-methyl-2-N-[(1-methylimidazol-2-yl)methyl]propane-1,2-diamine
CID 103226455
2-(aminomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 114290676
2-N,2-dimethyl-2-N-[(1-methylimidazol-2-yl)methyl]propane-1,2-diamine
CID 63015692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate (CID 66338330) is tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate is CC(C(=O)OC(C)(C)C)N(C)Cc1nccn1C.
What is the InChIKey of tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate?
The InChIKey is MJKISHDGDGEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(12(17)18-13(2,3)4)16(6)9-11-14-7-8-15(11)5/h7-8,10H,9H2,1-6H3.
What are the key properties of tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate?
tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate has a molecular weight of 253.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 66338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).