(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine

C14H24N4 — CID 91831219

IUPAC(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1nccn1CCCN1C[C@H]2CC[C@@H](C1)C2N
InChIInChI=1S/C14H24N4/c1-11-16-5-8-18(11)7-2-6-17-9-12-3-4-13(10-17)14(12)15/h5,8,12-14H,2-4,6-7,9-10,15H2,1H3/t12-,13+,14?
InChIKeyVQSMQUIPMDXRGO-PBWFPOADSA-N
MW248.37 g/mol
LogP1.25
Rot. Bonds4

About (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine

(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 91831219) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID91831219
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1nccn1CCCN1C[C@H]2CC[C@@H](C1)C2N
InChIInChI=1S/C14H24N4/c1-11-16-5-8-18(11)7-2-6-17-9-12-3-4-13(10-17)14(12)15/h5,8,12-14H,2-4,6-7,9-10,15H2,1H3/t12-,13+,14?
InChIKeyVQSMQUIPMDXRGO-PBWFPOADSA-N
XLogP1.25
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine (CID 91831219) is (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine is Cc1nccn1CCCN1C[C@H]2CC[C@@H](C1)C2N.
What is the InChIKey of (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is VQSMQUIPMDXRGO-PBWFPOADSA-N. The full InChI is InChI=1S/C14H24N4/c1-11-16-5-8-18(11)7-2-6-17-9-12-3-4-13(10-17)14(12)15/h5,8,12-14H,2-4,6-7,9-10,15H2,1H3/t12-,13+,14?.
What are the key properties of (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine?
(1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 248.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 91831219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).