(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol

C9H17N3O — CID 104980400

IUPAC(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cncn1C
InChIInChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3/t8-/m0/s1
InChIKeyYZHDNHUIFTXDRD-QMMMGPOBSA-N
MW183.25 g/mol
LogP0.28
Rot. Bonds5

About (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol

(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol (PubChem CID 104980400) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
PubChem CID104980400
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cncn1C
InChIInChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3/t8-/m0/s1
InChIKeyYZHDNHUIFTXDRD-QMMMGPOBSA-N
XLogP0.28
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 62998061
2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
CID 66117929
2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 66130085
(2R)-2-[(3-propan-2-ylimidazol-4-yl)methylamino]butan-1-ol
CID 104868842
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
(2R)-2-[(3-cyclopropylimidazol-4-yl)methylamino]butan-1-ol
CID 104868868
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
1-N,1-N-diethyl-2-N-[(3-methylimidazol-4-yl)methyl]propane-1,2-diamine
CID 63378660
N-[(3-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 62998625
2-ethyl-2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
CID 103880603
1-(4-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 63000910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol (CID 104980400) is (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cncn1C.
What is the InChIKey of (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
The InChIKey is YZHDNHUIFTXDRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-8(6-13)11-5-9-4-10-7-12(9)2/h4,7-8,11,13H,3,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol?
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol has a molecular weight of 183.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 104980400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).