3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine

C21H30N4O — CID 516520

IUPAC3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2ccccn2)cc1CNCC1CCNCC1
InChIInChI=1S/C21H30N4O/c22-9-3-13-26-21-6-5-18(20-4-1-2-10-25-20)14-19(21)16-24-15-17-7-11-23-12-8-17/h1-2,4-6,10,14,17,23-24H,3,7-9,11-13,15-16,22H2
InChIKeyOULBXZIHXNNLAY-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.57
Rot. Bonds9

About 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine

3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine (PubChem CID 516520) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine
PubChem CID516520
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine
SMILESNCCCOc1ccc(-c2ccccn2)cc1CNCC1CCNCC1
InChIInChI=1S/C21H30N4O/c22-9-3-13-26-21-6-5-18(20-4-1-2-10-25-20)14-19(21)16-24-15-17-7-11-23-12-8-17/h1-2,4-6,10,14,17,23-24H,3,7-9,11-13,15-16,22H2
InChIKeyOULBXZIHXNNLAY-UHFFFAOYSA-N
XLogP2.57
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine?
The IUPAC name of 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine (CID 516520) is 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine.
What is the SMILES notation for 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine?
The canonical SMILES for 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine is NCCCOc1ccc(-c2ccccn2)cc1CNCC1CCNCC1.
What is the InChIKey of 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine?
The InChIKey is OULBXZIHXNNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c22-9-3-13-26-21-6-5-18(20-4-1-2-10-25-20)14-19(21)16-24-15-17-7-11-23-12-8-17/h1-2,4-6,10,14,17,23-24H,3,7-9,11-13,15-16,22H2.
What are the key properties of 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine?
3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine has a molecular weight of 354.50 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(piperidin-4-ylmethylamino)methyl]-4-pyridin-2-ylphenoxy]propan-1-amine is sourced from PubChem (CID 516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).