(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol

C13H28N2O — CID 54059543

IUPAC(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol
SMILESCC(C)NC[C@@]1(C[C@H](C)O)CCCCC1N
InChIInChI=1S/C13H28N2O/c1-10(2)15-9-13(8-11(3)16)7-5-4-6-12(13)14/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12?,13-/m0/s1
InChIKeyLYRMFQOCHDHRET-RXTYADHFSA-N
MW228.38 g/mol
LogP1.64
Rot. Bonds5

About (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol

(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol (PubChem CID 54059543) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol
PubChem CID54059543
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol
SMILESCC(C)NC[C@@]1(C[C@H](C)O)CCCCC1N
InChIInChI=1S/C13H28N2O/c1-10(2)15-9-13(8-11(3)16)7-5-4-6-12(13)14/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12?,13-/m0/s1
InChIKeyLYRMFQOCHDHRET-RXTYADHFSA-N
XLogP1.64
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol?
The IUPAC name of (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol (CID 54059543) is (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol is CC(C)NC[C@@]1(C[C@H](C)O)CCCCC1N.
What is the InChIKey of (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol?
The InChIKey is LYRMFQOCHDHRET-RXTYADHFSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)15-9-13(8-11(3)16)7-5-4-6-12(13)14/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12?,13-/m0/s1.
What are the key properties of (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol?
(2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol has a molecular weight of 228.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-2-amino-1-[(propan-2-ylamino)methyl]cyclohexyl]propan-2-ol is sourced from PubChem (CID 54059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).