N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine

C12H23N3O — CID 62999934

IUPACN-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1cncn1C
InChIInChI=1S/C12H23N3O/c1-11(2)9-16-6-4-5-13-7-12-8-14-10-15(12)3/h8,10-11,13H,4-7,9H2,1-3H3
InChIKeyQGODXCGGUOLOQG-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.57
Rot. Bonds8

About N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine

N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 62999934) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID62999934
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1cncn1C
InChIInChI=1S/C12H23N3O/c1-11(2)9-16-6-4-5-13-7-12-8-14-10-15(12)3/h8,10-11,13H,4-7,9H2,1-3H3
InChIKeyQGODXCGGUOLOQG-UHFFFAOYSA-N
XLogP1.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 62999934) is N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCc1cncn1C.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is QGODXCGGUOLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-11(2)9-16-6-4-5-13-7-12-8-14-10-15(12)3/h8,10-11,13H,4-7,9H2,1-3H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 225.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 62999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).