3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol

C10H19N3O2 — CID 106719229

IUPAC3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol
SMILESCCCNCc1cn(CC(O)CO)cn1
InChIInChI=1S/C10H19N3O2/c1-2-3-11-4-9-5-13(8-12-9)6-10(15)7-14/h5,8,10-11,14-15H,2-4,6-7H2,1H3
InChIKeyVSFSGSHUXKMNOR-UHFFFAOYSA-N
MW213.28 g/mol
LogP-0.26
Rot. Bonds7

About 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol

3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol (PubChem CID 106719229) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol
PubChem CID106719229
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol
SMILESCCCNCc1cn(CC(O)CO)cn1
InChIInChI=1S/C10H19N3O2/c1-2-3-11-4-9-5-13(8-12-9)6-10(15)7-14/h5,8,10-11,14-15H,2-4,6-7H2,1H3
InChIKeyVSFSGSHUXKMNOR-UHFFFAOYSA-N
XLogP-0.26
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719188
methyl 2-[4-(propylaminomethyl)imidazol-1-yl]acetate
CID 106719124
N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021
N-[[1-[2-(dimethylamino)ethyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719181
5-[4-(propylaminomethyl)imidazol-1-yl]pentanamide
CID 114281742
N-[[1-(2-ethylhexyl)imidazol-4-yl]methyl]ethanamine
CID 106718676
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719072
N-cyclopropyl-N-ethyl-2-[4-(propylaminomethyl)imidazol-1-yl]acetamide
CID 106719093
N-[[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 114204643
N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
CID 114204464

Frequently Asked Questions

What is the IUPAC name of 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol (CID 106719229) is 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol is CCCNCc1cn(CC(O)CO)cn1.
What is the InChIKey of 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol?
The InChIKey is VSFSGSHUXKMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-2-3-11-4-9-5-13(8-12-9)6-10(15)7-14/h5,8,10-11,14-15H,2-4,6-7H2,1H3.
What are the key properties of 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol?
3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol has a molecular weight of 213.28 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propylaminomethyl)imidazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 106719229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).