2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol

C12H23N3O — CID 81418555

IUPAC2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCc1cnc[nH]1
InChIInChI=1S/C12H23N3O/c1-3-12(4-2,9-16)8-13-6-5-11-7-14-10-15-11/h7,10,13,16H,3-6,8-9H2,1-2H3,(H,14,15)
InChIKeyLKUORLPFCCLNRO-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.34
Rot. Bonds8

About 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol

2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol (PubChem CID 81418555) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol
PubChem CID81418555
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCc1cnc[nH]1
InChIInChI=1S/C12H23N3O/c1-3-12(4-2,9-16)8-13-6-5-11-7-14-10-15-11/h7,10,13,16H,3-6,8-9H2,1-2H3,(H,14,15)
InChIKeyLKUORLPFCCLNRO-UHFFFAOYSA-N
XLogP1.34
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol (CID 81418555) is 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCCc1cnc[nH]1.
What is the InChIKey of 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol?
The InChIKey is LKUORLPFCCLNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-12(4-2,9-16)8-13-6-5-11-7-14-10-15-11/h7,10,13,16H,3-6,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol?
2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol has a molecular weight of 225.34 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(1H-imidazol-5-yl)ethylamino]methyl]butan-1-ol is sourced from PubChem (CID 81418555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).