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

C15H30F2N2O3 — CID 66595023

IUPAC1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCC(O)(F)F)C1
InChIInChI=1S/C15H30F2N2O3/c1-13(2)4-11(18)5-14(3,8-13)9-19-6-12(20)7-22-10-15(16,17)21/h11-12,19-21H,4-10,18H2,1-3H3
InChIKeyCJZJAHPFRCTJQY-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.08
Rot. Bonds8

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

1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol (PubChem CID 66595023) has the molecular formula C15H30F2N2O3 and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol
PubChem CID66595023
Molecular FormulaC15H30F2N2O3
Molecular Weight324.41 g/mol
Exact Mass324.22
IUPAC Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCC(O)(F)F)C1
InChIInChI=1S/C15H30F2N2O3/c1-13(2)4-11(18)5-14(3,8-13)9-19-6-12(20)7-22-10-15(16,17)21/h11-12,19-21H,4-10,18H2,1-3H3
InChIKeyCJZJAHPFRCTJQY-UHFFFAOYSA-N
XLogP1.08
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol?
The IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol (CID 66595023) is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol is CC1(C)CC(N)CC(C)(CNCC(O)COCC(O)(F)F)C1.
What is the InChIKey of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol?
The InChIKey is CJZJAHPFRCTJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2N2O3/c1-13(2)4-11(18)5-14(3,8-13)9-19-6-12(20)7-22-10-15(16,17)21/h11-12,19-21H,4-10,18H2,1-3H3.
What are the key properties of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol?
1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol has a molecular weight of 324.41 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol is sourced from PubChem (CID 66595023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).