C115H271N25O13 — CID 158339976
azetidine;cyclobutanamine;cyclohexanamine;cyclopropanamine;2-(dimethylamino)ethanol;N,3-dimethylbutan-1-amine;4-methoxybutan-1-ol;2-methoxyethanamine;2-methoxyethanol;4-(2-methoxyethyl)piperidine;2-methoxy-N-methylethanamine;1-methoxypiperazine;N-methylcyclopropanamine;N-methylethanamine;N-methyl-1-(oxolan-3-yl)methanamine;N-methylpentan-1-amine;1-methylpiperazine;1-methylpiperidin-4-amine;4-methylpiperidine;N-methylpropan-1-amine;oxolan-2-ylmethanol;propan-2-amine;propan-1-ol;pyridin-2-ylmethanamine;pyrrolidine (PubChem CID 158339976) has the molecular formula C115H271N25O13 and a molecular weight of 2212.59 g/mol. Its IUPAC name is azetidine;cyclobutanamine;cyclohexanamine;cyclopropanamine;2-(dimethylamino)ethanol;N,3-dimethylbutan-1-amine;4-methoxybutan-1-ol;2-methoxyethanamine;2-methoxyethanol;4-(2-methoxyethyl)piperidine;2-methoxy-N-methylethanamine;1-methoxypiperazine;N-methylcyclopropanamine;N-methylethanamine;N-methyl-1-(oxolan-3-yl)methanamine;N-methylpentan-1-amine;1-methylpiperazine;1-methylpiperidin-4-amine;4-methylpiperidine;N-methylpropan-1-amine;oxolan-2-ylmethanol;propan-2-amine;propan-1-ol;pyridin-2-ylmethanamine;pyrrolidine.
| Compound Name | azetidine;cyclobutanamine;cyclohexanamine;cyclopropanamine;2-(dimethylamino)ethanol;N,3-dimethylbutan-1-amine;4-methoxybutan-1-ol;2-methoxyethanamine;2-methoxyethanol;4-(2-methoxyethyl)piperidine;2-methoxy-N-methylethanamine;1-methoxypiperazine;N-methylcyclopropanamine;N-methylethanamine;N-methyl-1-(oxolan-3-yl)methanamine;N-methylpentan-1-amine;1-methylpiperazine;1-methylpiperidin-4-amine;4-methylpiperidine;N-methylpropan-1-amine;oxolan-2-ylmethanol;propan-2-amine;propan-1-ol;pyridin-2-ylmethanamine;pyrrolidine |
|---|---|
| PubChem CID | 158339976 |
| Molecular Formula | C115H271N25O13 |
| Molecular Weight | 2212.59 g/mol |
| Exact Mass | 2211.13 |
| IUPAC Name | azetidine;cyclobutanamine;cyclohexanamine;cyclopropanamine;2-(dimethylamino)ethanol;N,3-dimethylbutan-1-amine;4-methoxybutan-1-ol;2-methoxyethanamine;2-methoxyethanol;4-(2-methoxyethyl)piperidine;2-methoxy-N-methylethanamine;1-methoxypiperazine;N-methylcyclopropanamine;N-methylethanamine;N-methyl-1-(oxolan-3-yl)methanamine;N-methylpentan-1-amine;1-methylpiperazine;1-methylpiperidin-4-amine;4-methylpiperidine;N-methylpropan-1-amine;oxolan-2-ylmethanol;propan-2-amine;propan-1-ol;pyridin-2-ylmethanamine;pyrrolidine |
| SMILES | C1CCNC1.C1CNC1.CC(C)N.CC1CCNCC1.CCCCCNC.CCCNC.CCCO.CCNC.CN(C)CCO.CN1CCC(N)CC1.CN1CCNCC1.CNC1CC1.CNCC1CCOC1.CNCCC(C)C.CNCCOC.COCCC1CCNCC1.COCCCCO.COCCN.COCCO.CON1CCNCC1.NC1CC1.NC1CCC1.NC1CCCCC1.NCc1ccccn1.OCC1CCCO1 |
| InChI | InChI=1S/C8H17NO.C6H14N2.C6H8N2.C6H13NO.2C6H13N.2C6H15N.C5H12N2O.C5H12N2.C5H10O2.C5H12O2.2C4H11NO.3C4H9N.C4H11N.C3H9NO.2C3H7N.2C3H9N.C3H8O2.C3H8O/c1-10-7-4-8-2-5-9-6-3-8;1-8-4-2-6(7)3-5-8;7-5-6-3-1-2-4-8-6;1-7-4-6-2-3-8-5-6;1-6-2-4-7-5-3-6;7-6-4-2-1-3-5-6;1-6(2)4-5-7-3;1-3-4-5-6-7-2;1-8-7-4-2-6-3-5-7;1-7-4-2-6-3-5-7;6-4-5-2-1-3-7-5;1-7-5-3-2-4-6;1-5-3-4-6-2;1-5(2)3-4-6;1-5-4-2-3-4;1-2-4-5-3-1;5-4-2-1-3-4;1-3-4-5-2;1-5-3-2-4;1-2-4-3-1;4-3-1-2-3;1-3-4-2;1-3(2)4;1-5-3-2-4;1-2-3-4/h8-9H,2-7H2,1H3;6H,2-5,7H2,1H3;1-4H,5,7H2;6-7H,2-5H2,1H3;6-7H,2-5H2,1H3;6H,1-5,7H2;6-7H,4-5H2,1-3H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;6H,2-5H2,1H3;5-6H,1-4H2;6H,2-5H2,1H3;5H,3-4H2,1-2H3;6H,3-4H2,1-2H3;4-5H,2-3H2,1H3;5H,1-4H2;4H,1-3,5H2;5H,3-4H2,1-2H3;2-4H2,1H3;4H,1-3H2;3H,1-2,4H2;4H,3H2,1-2H3;3H,4H2,1-2H3;4H,2-3H2,1H3;4H,2-3H2,1H3 |
| InChIKey | GRAQAIWUHKGHBI-UHFFFAOYSA-N |
| XLogP | 7.83 |
| TPSA | 539.37 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2212.59 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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