2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol

C8H15N3O2 — CID 65312594

IUPAC2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol
SMILESCc1ncc(CNC(CO)CO)[nH]1
InChIInChI=1S/C8H15N3O2/c1-6-9-2-7(11-6)3-10-8(4-12)5-13/h2,8,10,12-13H,3-5H2,1H3,(H,9,11)
InChIKeyKBBZKAUFVXZUDN-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.84
Rot. Bonds5

About 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol

2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol (PubChem CID 65312594) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol
PubChem CID65312594
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol
SMILESCc1ncc(CNC(CO)CO)[nH]1
InChIInChI=1S/C8H15N3O2/c1-6-9-2-7(11-6)3-10-8(4-12)5-13/h2,8,10,12-13H,3-5H2,1H3,(H,9,11)
InChIKeyKBBZKAUFVXZUDN-UHFFFAOYSA-N
XLogP-0.84
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanoic acid
CID 62743108
2-methyl-5-[(2-methyl-1H-imidazol-5-yl)methylamino]pentan-1-ol
CID 103859407
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile
CID 156893042
5-[(2-methyl-1H-imidazol-5-yl)methylamino]pentan-1-ol
CID 107302918
(1S)-1-(4-fluorophenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 81348318
2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]propan-2-amine
CID 62743796
(1S)-1-(furan-2-yl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 81403640
(1R)-1-cycloheptyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 81391849
[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]methanol
CID 107230249
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63983613
1-(4-methoxyphenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63001836
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63091931

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol (CID 65312594) is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol is Cc1ncc(CNC(CO)CO)[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol?
The InChIKey is KBBZKAUFVXZUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6-9-2-7(11-6)3-10-8(4-12)5-13/h2,8,10,12-13H,3-5H2,1H3,(H,9,11).
What are the key properties of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol?
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol has a molecular weight of 185.23 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 65312594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).