2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol

C18H25NO3 — CID 146104660

IUPAC2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol
SMILESCc1cc(C2OCCO2)c(C)cc1CNC1CC12CC(O)C2
InChIInChI=1S/C18H25NO3/c1-11-6-15(17-21-3-4-22-17)12(2)5-13(11)10-19-16-9-18(16)7-14(20)8-18/h5-6,14,16-17,19-20H,3-4,7-10H2,1-2H3
InChIKeyQEFDRSBLUWEVKQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.35
Rot. Bonds4

About 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol

2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol (PubChem CID 146104660) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol.

Molecular Properties

Compound Name2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol
PubChem CID146104660
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol
SMILESCc1cc(C2OCCO2)c(C)cc1CNC1CC12CC(O)C2
InChIInChI=1S/C18H25NO3/c1-11-6-15(17-21-3-4-22-17)12(2)5-13(11)10-19-16-9-18(16)7-14(20)8-18/h5-6,14,16-17,19-20H,3-4,7-10H2,1-2H3
InChIKeyQEFDRSBLUWEVKQ-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol?
The IUPAC name of 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol (CID 146104660) is 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol.
What is the SMILES notation for 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol?
The canonical SMILES for 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol is Cc1cc(C2OCCO2)c(C)cc1CNC1CC12CC(O)C2.
What is the InChIKey of 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol?
The InChIKey is QEFDRSBLUWEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11-6-15(17-21-3-4-22-17)12(2)5-13(11)10-19-16-9-18(16)7-14(20)8-18/h5-6,14,16-17,19-20H,3-4,7-10H2,1-2H3.
What are the key properties of 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol?
2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol has a molecular weight of 303.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dioxolan-2-yl)-2,5-dimethylphenyl]methylamino]spiro[2.3]hexan-5-ol is sourced from PubChem (CID 146104660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).