1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine

C52H78N16O4 — CID 158231927

About 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine

1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine (PubChem CID 158231927) has the molecular formula C52H78N16O4 and a molecular weight of 991.30 g/mol. Its IUPAC name is 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine.

Molecular Properties

• Compound Name: 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine
• PubChem CID: 158231927
• Molecular Formula: C52H78N16O4
• Molecular Weight: 991.30 g/mol
• Exact Mass: 990.64
• IUPAC Name: 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine
• SMILES: CCOC(=O)N1CCC(N)CC1.NC1CCN(Cc2ccccc2)CC1.NCCNc1ccc([N+](=O)[O-])cn1.NCCc1ccccn1.NCc1ccccn1.NCc1cccnc1.NCc1ccncc1
• InChI: InChI=1S/C12H18N2.C8H16N2O2.C7H10N4O2.C7H10N2.3C6H8N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-2-12-8(11)10-5-3-7(9)4-6-10;8-3-4-9-7-2-1-6(5-10-7)11(12)13;8-5-4-7-3-1-2-6-9-7;7-5-6-1-3-8-4-2-6;7-4-6-2-1-3-8-5-6;7-5-6-3-1-2-4-8-6/h1-5,12H,6-10,13H2;7H,2-6,9H2,1H3;1-2,5H,3-4,8H2,(H,9,10);1-3,6H,4-5,8H2;1-4H,5,7H2;1-3,5H,4,7H2;1-4H,5,7H2
• InChIKey: GEMCTQHEMGINLE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 334.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.30
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine?

The IUPAC name of 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine (CID 158231927) is 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine.

What is the SMILES notation for 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine?

The canonical SMILES for 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine is CCOC(=O)N1CCC(N)CC1.NC1CCN(Cc2ccccc2)CC1.NCCNc1ccc([N+](=O)[O-])cn1.NCCc1ccccn1.NCc1ccccn1.NCc1cccnc1.NCc1ccncc1.

What is the InChIKey of 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine?

The InChIKey is GEMCTQHEMGINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C8H16N2O2.C7H10N4O2.C7H10N2.3C6H8N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-2-12-8(11)10-5-3-7(9)4-6-10;8-3-4-9-7-2-1-6(5-10-7)11(12)13;8-5-4-7-3-1-2-6-9-7;7-5-6-1-3-8-4-2-6;7-4-6-2-1-3-8-5-6;7-5-6-3-1-2-4-8-6/h1-5,12H,6-10,13H2;7H,2-6,9H2,1H3;1-2,5H,3-4,8H2,(H,9,10);1-3,6H,4-5,8H2;1-4H,5,7H2;1-3,5H,4,7H2;1-4H,5,7H2.

What are the key properties of 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine?

1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine has a molecular weight of 991.30 g/mol, XLogP of 4.74, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpiperidin-4-amine;ethyl 4-aminopiperidine-1-carboxylate;N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;2-pyridin-2-ylethanamine;pyridin-2-ylmethanamine;pyridin-3-ylmethanamine;pyridin-4-ylmethanamine is sourced from PubChem (CID 158231927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).