1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol

C12H22ClN3O — CID 114168345

IUPAC1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCc1ncc(Cl)n1C
InChIInChI=1S/C12H22ClN3O/c1-4-9(5-2)10(17)6-14-8-12-15-7-11(13)16(12)3/h7,9-10,14,17H,4-6,8H2,1-3H3
InChIKeyOVWOPSCGXMJUTB-UHFFFAOYSA-N
MW259.78 g/mol
LogP1.96
Rot. Bonds7

About 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol

1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol (PubChem CID 114168345) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol
PubChem CID114168345
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNCc1ncc(Cl)n1C
InChIInChI=1S/C12H22ClN3O/c1-4-9(5-2)10(17)6-14-8-12-15-7-11(13)16(12)3/h7,9-10,14,17H,4-6,8H2,1-3H3
InChIKeyOVWOPSCGXMJUTB-UHFFFAOYSA-N
XLogP1.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol?
The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol (CID 114168345) is 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol.
What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol?
The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol is CCC(CC)C(O)CNCc1ncc(Cl)n1C.
What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol?
The InChIKey is OVWOPSCGXMJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-4-9(5-2)10(17)6-14-8-12-15-7-11(13)16(12)3/h7,9-10,14,17H,4-6,8H2,1-3H3.
What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol?
1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol has a molecular weight of 259.78 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-ethylpentan-2-ol is sourced from PubChem (CID 114168345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).