2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol

C13H28N2O — CID 134429508

IUPAC2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol
SMILESCN[C@H]1CCCC[C@@H]1N(C)CCC(C)(C)O
InChIInChI=1S/C13H28N2O/c1-13(2,16)9-10-15(4)12-8-6-5-7-11(12)14-3/h11-12,14,16H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyIKTZWXCVPXFQJV-RYUDHWBXSA-N
MW228.38 g/mol
LogP1.61
Rot. Bonds5

About 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol

2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol (PubChem CID 134429508) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol
PubChem CID134429508
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol
SMILESCN[C@H]1CCCC[C@@H]1N(C)CCC(C)(C)O
InChIInChI=1S/C13H28N2O/c1-13(2,16)9-10-15(4)12-8-6-5-7-11(12)14-3/h11-12,14,16H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyIKTZWXCVPXFQJV-RYUDHWBXSA-N
XLogP1.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol?
The IUPAC name of 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol (CID 134429508) is 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol?
The canonical SMILES for 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol is CN[C@H]1CCCC[C@@H]1N(C)CCC(C)(C)O.
What is the InChIKey of 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol?
The InChIKey is IKTZWXCVPXFQJV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2,16)9-10-15(4)12-8-6-5-7-11(12)14-3/h11-12,14,16H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol?
2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 134429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).