1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol

C15H30F2N2O2 — CID 88859401

IUPAC1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCC(F)F)C1
InChIInChI=1S/C15H30F2N2O2/c1-14(2)4-11(18)5-15(3,9-14)10-19-6-12(20)7-21-8-13(16)17/h11-13,19-20H,4-10,18H2,1-3H3
InChIKeyZGKCELCTZAMLCL-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.76
Rot. Bonds8

About 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol

1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol (PubChem CID 88859401) has the molecular formula C15H30F2N2O2 and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol
PubChem CID88859401
Molecular FormulaC15H30F2N2O2
Molecular Weight308.41 g/mol
Exact Mass308.23
IUPAC Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCC(F)F)C1
InChIInChI=1S/C15H30F2N2O2/c1-14(2)4-11(18)5-15(3,9-14)10-19-6-12(20)7-21-8-13(16)17/h11-13,19-20H,4-10,18H2,1-3H3
InChIKeyZGKCELCTZAMLCL-UHFFFAOYSA-N
XLogP1.76
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol?
The IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol (CID 88859401) is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol is CC1(C)CC(N)CC(C)(CNCC(O)COCC(F)F)C1.
What is the InChIKey of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol?
The InChIKey is ZGKCELCTZAMLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2N2O2/c1-14(2)4-11(18)5-15(3,9-14)10-19-6-12(20)7-21-8-13(16)17/h11-13,19-20H,4-10,18H2,1-3H3.
What are the key properties of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol?
1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol has a molecular weight of 308.41 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoroethoxy)propan-2-ol is sourced from PubChem (CID 88859401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).