1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane

C14H19N — CID 84776450

IUPAC1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane
SMILESCc1ccc(CC23CNCC(C2)C3)cc1
InChIInChI=1S/C14H19N/c1-11-2-4-12(5-3-11)6-14-7-13(8-14)9-15-10-14/h2-5,13,15H,6-10H2,1H3
InChIKeyBYKMOOCJCWMKQJ-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.54
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane

1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane (PubChem CID 84776450) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane
PubChem CID84776450
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane
SMILESCc1ccc(CC23CNCC(C2)C3)cc1
InChIInChI=1S/C14H19N/c1-11-2-4-12(5-3-11)6-14-7-13(8-14)9-15-10-14/h2-5,13,15H,6-10H2,1H3
InChIKeyBYKMOOCJCWMKQJ-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-methylphenyl)methyl]-3-azabicyclo[3.2.1]octane
CID 84784252
1-[(4-methylphenyl)methyl]-3-azabicyclo[3.2.0]heptane
CID 84776446
2-(3-azabicyclo[3.1.1]heptan-1-ylmethyl)phenol
CID 84777456
3-[(4-methylphenyl)methyl]-3-propylazetidine
CID 79451840
6-[(4-methylphenyl)methyl]-2-azaspiro[3.3]heptane
CID 175711466
1-(4-methylphenyl)-3-azabicyclo[3.2.1]octane
CID 84776453
3-[(4-methylphenyl)methyl]piperidin-3-ol
CID 63588493
4-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 22628376
3-methoxy-1-[(4-methylphenyl)methyl]cyclobutan-1-ol
CID 106823825
3-benzyl-3-(4-methylphenyl)azetidine
CID 79452492
1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84777463
(5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
CID 90840976

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane (CID 84776450) is 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane is Cc1ccc(CC23CNCC(C2)C3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane?
The InChIKey is BYKMOOCJCWMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-11-2-4-12(5-3-11)6-14-7-13(8-14)9-15-10-14/h2-5,13,15H,6-10H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane?
1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane has a molecular weight of 201.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 84776450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).