1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine

C15H22N2 — CID 114066118

IUPAC1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine
SMILESCCC(N)c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C15H22N2/c1-2-15(16)12-4-7-13(8-5-12)17-10-11-3-6-14(17)9-11/h4-5,7-8,11,14-15H,2-3,6,9-10,16H2,1H3
InChIKeyHOQWQMPJQNKYRW-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.09
Rot. Bonds3

About 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine

1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine (PubChem CID 114066118) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine
PubChem CID114066118
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine
SMILESCCC(N)c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C15H22N2/c1-2-15(16)12-4-7-13(8-5-12)17-10-11-3-6-14(17)9-11/h4-5,7-8,11,14-15H,2-3,6,9-10,16H2,1H3
InChIKeyHOQWQMPJQNKYRW-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine?
The IUPAC name of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine (CID 114066118) is 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine.
What is the SMILES notation for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine?
The canonical SMILES for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine is CCC(N)c1ccc(N2CC3CCC2C3)cc1.
What is the InChIKey of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine?
The InChIKey is HOQWQMPJQNKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-15(16)12-4-7-13(8-5-12)17-10-11-3-6-14(17)9-11/h4-5,7-8,11,14-15H,2-3,6,9-10,16H2,1H3.
What are the key properties of 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine?
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine has a molecular weight of 230.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]propan-1-amine is sourced from PubChem (CID 114066118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).