[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine

C21H29N3O2 — CID 163488244

IUPAC[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine
SMILESNCc1cccc(/C2=N/C=C(/OCCN3CCOCC3)C=CCCC2)c1
InChIInChI=1S/C21H29N3O2/c22-16-18-5-4-6-19(15-18)21-8-3-1-2-7-20(17-23-21)26-14-11-24-9-12-25-13-10-24/h2,4-7,15,17H,1,3,8-14,16,22H2/b7-2?,20-17+,23-21+
InChIKeyCKKCWCNEMCDJDN-JPAJTGICSA-N
MW355.48 g/mol
LogP2.86
Rot. Bonds6

About [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine

[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine (PubChem CID 163488244) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine
PubChem CID163488244
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine
SMILESNCc1cccc(/C2=N/C=C(/OCCN3CCOCC3)C=CCCC2)c1
InChIInChI=1S/C21H29N3O2/c22-16-18-5-4-6-19(15-18)21-8-3-1-2-7-20(17-23-21)26-14-11-24-9-12-25-13-10-24/h2,4-7,15,17H,1,3,8-14,16,22H2/b7-2?,20-17+,23-21+
InChIKeyCKKCWCNEMCDJDN-JPAJTGICSA-N
XLogP2.86
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine?
The IUPAC name of [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine (CID 163488244) is [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine.
What is the SMILES notation for [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine?
The canonical SMILES for [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine is NCc1cccc(/C2=N/C=C(/OCCN3CCOCC3)C=CCCC2)c1.
What is the InChIKey of [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine?
The InChIKey is CKKCWCNEMCDJDN-JPAJTGICSA-N. The full InChI is InChI=1S/C21H29N3O2/c22-16-18-5-4-6-19(15-18)21-8-3-1-2-7-20(17-23-21)26-14-11-24-9-12-25-13-10-24/h2,4-7,15,17H,1,3,8-14,16,22H2/b7-2?,20-17+,23-21+.
What are the key properties of [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine?
[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine has a molecular weight of 355.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine is sourced from PubChem (CID 163488244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).