(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol

C12H23N3O — CID 75501743

IUPAC(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1nccn1C(C)C
InChIInChI=1S/C12H23N3O/c1-9(2)11(8-16)14-7-12-13-5-6-15(12)10(3)4/h5-6,9-11,14,16H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyZTALBRQSRWNHQB-LLVKDONJSA-N
MW225.34 g/mol
LogP1.57
Rot. Bonds6

About (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol

(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol (PubChem CID 75501743) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
PubChem CID75501743
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1nccn1C(C)C
InChIInChI=1S/C12H23N3O/c1-9(2)11(8-16)14-7-12-13-5-6-15(12)10(3)4/h5-6,9-11,14,16H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyZTALBRQSRWNHQB-LLVKDONJSA-N
XLogP1.57
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
2-[methyl-[2-[(1-propan-2-ylimidazol-2-yl)methylamino]propyl]amino]ethanol
CID 122571573
(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one
CID 97334466
N-[(1-propan-2-ylimidazol-2-yl)methyl]cyclopentanamine
CID 117187481
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butan-1-ol
CID 43416447
(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
2-[2-[(propan-2-ylamino)methyl]imidazol-1-yl]propanoic acid
CID 62221450
(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
CID 79249698
(2S)-3-methyl-2-(pyrimidin-4-ylmethylamino)butan-1-ol
CID 79253689
(2R)-2-[(1-ethylimidazol-2-yl)methylamino]propan-1-ol
CID 114985494
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]butan-2-amine
CID 43111973

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol (CID 75501743) is (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol is CC(C)[C@@H](CO)NCc1nccn1C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol?
The InChIKey is ZTALBRQSRWNHQB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23N3O/c1-9(2)11(8-16)14-7-12-13-5-6-15(12)10(3)4/h5-6,9-11,14,16H,7-8H2,1-4H3/t11-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol?
(2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol has a molecular weight of 225.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-ol is sourced from PubChem (CID 75501743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).