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

C10H18ClN3O — CID 79249698

IUPAC(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ncc(Cl)n1C
InChIInChI=1S/C10H18ClN3O/c1-7(2)8(6-15)12-5-10-13-4-9(11)14(10)3/h4,7-8,12,15H,5-6H2,1-3H3/t8-/m1/s1
InChIKeyPGFVILLYVYFQOE-MRVPVSSYSA-N
MW231.73 g/mol
LogP1.18
Rot. Bonds5

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

(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 79249698) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
PubChem CID79249698
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1ncc(Cl)n1C
InChIInChI=1S/C10H18ClN3O/c1-7(2)8(6-15)12-5-10-13-4-9(11)14(10)3/h4,7-8,12,15H,5-6H2,1-3H3/t8-/m1/s1
InChIKeyPGFVILLYVYFQOE-MRVPVSSYSA-N
XLogP1.18
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-methylbutan-2-amine
CID 43088251
(5-chloro-1-methylimidazol-2-yl)methanol;hydrochloride
CID 47002541
N-[(5-chloro-1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088151
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 113406905
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylpropanamide
CID 130815542
(1S)-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410114
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
CID 65288998
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 60694660
(2S)-2-[(6-chloro-3-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 103740251
5-[(5-chloro-1-methylimidazol-2-yl)methylamino]pentan-2-ol
CID 106130407

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol (CID 79249698) is (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1ncc(Cl)n1C.
What is the InChIKey of (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is PGFVILLYVYFQOE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-7(2)8(6-15)12-5-10-13-4-9(11)14(10)3/h4,7-8,12,15H,5-6H2,1-3H3/t8-/m1/s1.
What are the key properties of (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 231.73 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).