1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol

C14H21ClN2O2 — CID 166205556

IUPAC1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol
SMILESCCOC1CC(O)(CNc2ccncc2Cl)C1(C)C
InChIInChI=1S/C14H21ClN2O2/c1-4-19-12-7-14(18,13(12,2)3)9-17-11-5-6-16-8-10(11)15/h5-6,8,12,18H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyVVBKFFIAJYUISF-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.71
Rot. Bonds5

About 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol

1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol (PubChem CID 166205556) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol
PubChem CID166205556
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol
SMILESCCOC1CC(O)(CNc2ccncc2Cl)C1(C)C
InChIInChI=1S/C14H21ClN2O2/c1-4-19-12-7-14(18,13(12,2)3)9-17-11-5-6-16-8-10(11)15/h5-6,8,12,18H,4,7,9H2,1-3H3,(H,16,17)
InChIKeyVVBKFFIAJYUISF-UHFFFAOYSA-N
XLogP2.71
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol (CID 166205556) is 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol is CCOC1CC(O)(CNc2ccncc2Cl)C1(C)C.
What is the InChIKey of 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol?
The InChIKey is VVBKFFIAJYUISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-4-19-12-7-14(18,13(12,2)3)9-17-11-5-6-16-8-10(11)15/h5-6,8,12,18H,4,7,9H2,1-3H3,(H,16,17).
What are the key properties of 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol?
1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol has a molecular weight of 284.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-4-pyridinyl)amino]methyl]-3-ethoxy-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 166205556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).