(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol

C9H17N3O — CID 131093413

IUPAC(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol
SMILESCC(C)[C@H](N)[C@H](O)c1cncn1C
InChIInChI=1S/C9H17N3O/c1-6(2)8(10)9(13)7-4-11-5-12(7)3/h4-6,8-9,13H,10H2,1-3H3/t8-,9+/m0/s1
InChIKeyGAVGKMORWKTUNF-DTWKUNHWSA-N
MW183.25 g/mol
LogP0.44
Rot. Bonds3

About (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol

(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol (PubChem CID 131093413) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol
PubChem CID131093413
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol
SMILESCC(C)[C@H](N)[C@H](O)c1cncn1C
InChIInChI=1S/C9H17N3O/c1-6(2)8(10)9(13)7-4-11-5-12(7)3/h4-6,8-9,13H,10H2,1-3H3/t8-,9+/m0/s1
InChIKeyGAVGKMORWKTUNF-DTWKUNHWSA-N
XLogP0.44
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-ethylimidazol-4-yl)-3-methylbutan-1-ol
CID 115347562
2-amino-1-(3-methylimidazol-4-yl)butan-1-ol
CID 66116586
(1S)-1-(3-methylimidazol-4-yl)ethanamine
CID 82898137
4-hydroxy-3-methyl-4-(3-methylimidazol-4-yl)butanoic acid
CID 66117662
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
N'-methyl-1-(3-methylimidazol-4-yl)methanediamine
CID 170132985
2-hydroxy-2-(3-methylimidazol-4-yl)acetic acid;hydrochloride
CID 86813184
2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanamine
CID 66116728
1-(3-methylimidazol-4-yl)hexan-1-ol
CID 66117976
4,4,4-trifluoro-1-(3-methylimidazol-4-yl)butan-1-ol
CID 66117762
N-[2,3-dihydroxy-3-(3-methylimidazol-4-yl)propyl]acetamide
CID 170829461
ethane;N-methyl-1-(3-methylimidazol-4-yl)ethanamine
CID 143252273

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol?
The IUPAC name of (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol (CID 131093413) is (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol is CC(C)[C@H](N)[C@H](O)c1cncn1C.
What is the InChIKey of (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol?
The InChIKey is GAVGKMORWKTUNF-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)8(10)9(13)7-4-11-5-12(7)3/h4-6,8-9,13H,10H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol?
(1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol has a molecular weight of 183.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-3-methyl-1-(3-methylimidazol-4-yl)butan-1-ol is sourced from PubChem (CID 131093413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).