methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate

C10H17N3O2 — CID 62743472

IUPACmethyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cnc(C)[nH]1
InChIInChI=1S/C10H17N3O2/c1-8-12-7-9(13-8)6-11-5-3-4-10(14)15-2/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyNCQRJTHGYUTSMS-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.76
Rot. Bonds6

About methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate

methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate (PubChem CID 62743472) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
PubChem CID62743472
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cnc(C)[nH]1
InChIInChI=1S/C10H17N3O2/c1-8-12-7-9(13-8)6-11-5-3-4-10(14)15-2/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyNCQRJTHGYUTSMS-UHFFFAOYSA-N
XLogP0.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
methyl 4-amino-5-(2-methyl-1H-imidazol-5-yl)pentanoate
CID 62962953
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
2-(4-methoxyphenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 62741768
tert-butyl N-[2-methyl-1-[(2-methyl-1H-imidazol-5-yl)methylamino]propan-2-yl]carbamate
CID 103740257
methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 61043385
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62743808
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol
CID 65312594
ethyl 4-(1H-pyrazol-5-ylmethylamino)butanoate
CID 64578531
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate (CID 62743472) is methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate is COC(=O)CCCNCc1cnc(C)[nH]1.
What is the InChIKey of methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate?
The InChIKey is NCQRJTHGYUTSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8-12-7-9(13-8)6-11-5-3-4-10(14)15-2/h7,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate?
methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate has a molecular weight of 211.26 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-1H-imidazol-5-yl)methylamino]butanoate is sourced from PubChem (CID 62743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).