(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol

C9H15Cl2N3O — CID 103854789

IUPAC(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESC[C@H](CCO)NCc1c(Cl)nc(Cl)n1C
InChIInChI=1S/C9H15Cl2N3O/c1-6(3-4-15)12-5-7-8(10)13-9(11)14(7)2/h6,12,15H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyYPEWEQFBEVLMTI-ZCFIWIBFSA-N
MW252.14 g/mol
LogP1.59
Rot. Bonds5

About (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol

(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol (PubChem CID 103854789) has the molecular formula C9H15Cl2N3O and a molecular weight of 252.14 g/mol. Its IUPAC name is (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol
PubChem CID103854789
Molecular FormulaC9H15Cl2N3O
Molecular Weight252.14 g/mol
Exact Mass251.06
IUPAC Name(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESC[C@H](CCO)NCc1c(Cl)nc(Cl)n1C
InChIInChI=1S/C9H15Cl2N3O/c1-6(3-4-15)12-5-7-8(10)13-9(11)14(7)2/h6,12,15H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyYPEWEQFBEVLMTI-ZCFIWIBFSA-N
XLogP1.59
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol (CID 103854789) is (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol is C[C@H](CCO)NCc1c(Cl)nc(Cl)n1C.
What is the InChIKey of (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol?
The InChIKey is YPEWEQFBEVLMTI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15Cl2N3O/c1-6(3-4-15)12-5-7-8(10)13-9(11)14(7)2/h6,12,15H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol?
(3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol has a molecular weight of 252.14 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2,5-dichloro-3-methylimidazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 103854789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).