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

C15H31FN2O2 — CID 59736323

IUPAC1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCCF)C1
InChIInChI=1S/C15H31FN2O2/c1-14(2)6-12(17)7-15(3,10-14)11-18-8-13(19)9-20-5-4-16/h12-13,18-19H,4-11,17H2,1-3H3
InChIKeyWDJQMFZMGLIUDU-UHFFFAOYSA-N
MW290.42 g/mol
LogP1.47
Rot. Bonds8

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

1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol (PubChem CID 59736323) has the molecular formula C15H31FN2O2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol
PubChem CID59736323
Molecular FormulaC15H31FN2O2
Molecular Weight290.42 g/mol
Exact Mass290.24
IUPAC Name1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol
SMILESCC1(C)CC(N)CC(C)(CNCC(O)COCCF)C1
InChIInChI=1S/C15H31FN2O2/c1-14(2)6-12(17)7-15(3,10-14)11-18-8-13(19)9-20-5-4-16/h12-13,18-19H,4-11,17H2,1-3H3
InChIKeyWDJQMFZMGLIUDU-UHFFFAOYSA-N
XLogP1.47
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol?
The IUPAC name of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol (CID 59736323) is 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol is CC1(C)CC(N)CC(C)(CNCC(O)COCCF)C1.
What is the InChIKey of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol?
The InChIKey is WDJQMFZMGLIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31FN2O2/c1-14(2)6-12(17)7-15(3,10-14)11-18-8-13(19)9-20-5-4-16/h12-13,18-19H,4-11,17H2,1-3H3.
What are the key properties of 1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol?
1-[(5-amino-1,3,3-trimethylcyclohexyl)methylamino]-3-(2-fluoroethoxy)propan-2-ol has a molecular weight of 290.42 g/mol, XLogP of 1.47, 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-fluoroethoxy)propan-2-ol is sourced from PubChem (CID 59736323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).