3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol

C17H32N2O2 — CID 71030807

IUPAC3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol
SMILESNC1CCCCC1C[C@H](O)NC1CCCC=C1CCCO
InChIInChI=1S/C17H32N2O2/c18-15-9-3-1-7-14(15)12-17(21)19-16-10-4-2-6-13(16)8-5-11-20/h6,14-17,19-21H,1-5,7-12,18H2/t14?,15?,16?,17-/m0/s1
InChIKeyNTJVVXYTUHTUQT-GZUIOVLMSA-N
MW296.46 g/mol
LogP2.05
Rot. Bonds7

About 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol

3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol (PubChem CID 71030807) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol
PubChem CID71030807
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol
SMILESNC1CCCCC1C[C@H](O)NC1CCCC=C1CCCO
InChIInChI=1S/C17H32N2O2/c18-15-9-3-1-7-14(15)12-17(21)19-16-10-4-2-6-13(16)8-5-11-20/h6,14-17,19-21H,1-5,7-12,18H2/t14?,15?,16?,17-/m0/s1
InChIKeyNTJVVXYTUHTUQT-GZUIOVLMSA-N
XLogP2.05
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol?
The IUPAC name of 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol (CID 71030807) is 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol.
What is the SMILES notation for 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol?
The canonical SMILES for 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol is NC1CCCCC1C[C@H](O)NC1CCCC=C1CCCO.
What is the InChIKey of 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol?
The InChIKey is NTJVVXYTUHTUQT-GZUIOVLMSA-N. The full InChI is InChI=1S/C17H32N2O2/c18-15-9-3-1-7-14(15)12-17(21)19-16-10-4-2-6-13(16)8-5-11-20/h6,14-17,19-21H,1-5,7-12,18H2/t14?,15?,16?,17-/m0/s1.
What are the key properties of 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol?
3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol has a molecular weight of 296.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-2-(2-aminocyclohexyl)-1-hydroxyethyl]amino]cyclohexen-1-yl]propan-1-ol is sourced from PubChem (CID 71030807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).