3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine

C21H26N2O2 — CID 99621949

IUPAC3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine
SMILESCc1ccccc1C1CC(NCc2ccnc(O[C@H]3CCOC3)c2)C1
InChIInChI=1S/C21H26N2O2/c1-15-4-2-3-5-20(15)17-11-18(12-17)23-13-16-6-8-22-21(10-16)25-19-7-9-24-14-19/h2-6,8,10,17-19,23H,7,9,11-14H2,1H3/t17?,18?,19-/m0/s1
InChIKeyDGXHJGCFKQBLAP-ACBHZAAOSA-N
MW338.45 g/mol
LogP3.59
Rot. Bonds6

About 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine

3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine (PubChem CID 99621949) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine
PubChem CID99621949
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine
SMILESCc1ccccc1C1CC(NCc2ccnc(O[C@H]3CCOC3)c2)C1
InChIInChI=1S/C21H26N2O2/c1-15-4-2-3-5-20(15)17-11-18(12-17)23-13-16-6-8-22-21(10-16)25-19-7-9-24-14-19/h2-6,8,10,17-19,23H,7,9,11-14H2,1H3/t17?,18?,19-/m0/s1
InChIKeyDGXHJGCFKQBLAP-ACBHZAAOSA-N
XLogP3.59
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine (CID 99621949) is 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine is Cc1ccccc1C1CC(NCc2ccnc(O[C@H]3CCOC3)c2)C1.
What is the InChIKey of 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine?
The InChIKey is DGXHJGCFKQBLAP-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-4-2-3-5-20(15)17-11-18(12-17)23-13-16-6-8-22-21(10-16)25-19-7-9-24-14-19/h2-6,8,10,17-19,23H,7,9,11-14H2,1H3/t17?,18?,19-/m0/s1.
What are the key properties of 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine?
3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine has a molecular weight of 338.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 99621949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).