2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol

C8H15N3O2 — CID 66117929

IUPAC2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
SMILESCn1cncc1CNC(CO)CO
InChIInChI=1S/C8H15N3O2/c1-11-6-9-2-8(11)3-10-7(4-12)5-13/h2,6-7,10,12-13H,3-5H2,1H3
InChIKeyNHLUWYYBVHTRNU-UHFFFAOYSA-N
MW185.23 g/mol
LogP-1.14
Rot. Bonds5

About 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol

2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol (PubChem CID 66117929) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
PubChem CID66117929
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
SMILESCn1cncc1CNC(CO)CO
InChIInChI=1S/C8H15N3O2/c1-11-6-9-2-8(11)3-10-7(4-12)5-13/h2,6-7,10,12-13H,3-5H2,1H3
InChIKeyNHLUWYYBVHTRNU-UHFFFAOYSA-N
XLogP-1.14
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 62998061
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 104980400
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 66130085
(2R)-2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 104868842
[1-[(3-methylimidazol-4-yl)methylamino]cyclopropyl]methanol
CID 115763109
N,N-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]propanamide
CID 63002220
2-cyclopropyl-2-[(3-methylimidazol-4-yl)methylamino]acetic acid
CID 66116524
1-N,1-N-diethyl-2-N-[(3-methylimidazol-4-yl)methyl]propane-1,2-diamine
CID 63378660
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol (CID 66117929) is 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol is Cn1cncc1CNC(CO)CO.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol?
The InChIKey is NHLUWYYBVHTRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-11-6-9-2-8(11)3-10-7(4-12)5-13/h2,6-7,10,12-13H,3-5H2,1H3.
What are the key properties of 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol?
2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol has a molecular weight of 185.23 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 66117929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).