1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine

C49H96N14O — CID 161410902

About 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine

1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine (PubChem CID 161410902) has the molecular formula C49H96N14O and a molecular weight of 897.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine
• PubChem CID: 161410902
• Molecular Formula: C49H96N14O
• Molecular Weight: 897.40 g/mol
• Exact Mass: 896.79
• IUPAC Name: 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine
• SMILES: CC(C)=NO.CC1=NCCC1.CC1=NCCC1.CC1=NCCCC1.CC1=NCCCC1.CC1=NCCCN1.CC1=NCCN1.[H]/N=C(\C)N1CCCCCC1.[H]/N=C(\C)N1CCCNCC1
• InChI: InChI=1S/C8H16N2.C7H15N3.2C6H11N.C5H10N2.2C5H9N.C4H8N2.C3H7NO/c1-8(9)10-6-4-2-3-5-7-10;1-7(8)10-5-2-3-9-4-6-10;2*1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;2*1-5-3-2-4-6-5;1-4-5-2-3-6-4;1-3(2)4-5/h9H,2-7H2,1H3;8-9H,2-6H2,1H3;2*2-5H2,1H3;2-4H2,1H3,(H,6,7);2*2-4H2,1H3;2-3H2,1H3,(H,5,6);5H,1-2H3/b9-8+;8-7+
• InChIKey: VVLKCKDCTNSTEH-XDLOAQQOSA-N
• XLogP: 9.15
• TPSA: 197.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	897.40
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine?

The IUPAC name of 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine (CID 161410902) is 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine.

What is the SMILES notation for 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine?

The canonical SMILES for 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine is CC(C)=NO.CC1=NCCC1.CC1=NCCC1.CC1=NCCCC1.CC1=NCCCC1.CC1=NCCCN1.CC1=NCCN1.[H]/N=C(\C)N1CCCCCC1.[H]/N=C(\C)N1CCCNCC1.

What is the InChIKey of 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine?

The InChIKey is VVLKCKDCTNSTEH-XDLOAQQOSA-N. The full InChI is InChI=1S/C8H16N2.C7H15N3.2C6H11N.C5H10N2.2C5H9N.C4H8N2.C3H7NO/c1-8(9)10-6-4-2-3-5-7-10;1-7(8)10-5-2-3-9-4-6-10;2*1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5;2*1-5-3-2-4-6-5;1-4-5-2-3-6-4;1-3(2)4-5/h9H,2-7H2,1H3;8-9H,2-6H2,1H3;2*2-5H2,1H3;2-4H2,1H3,(H,6,7);2*2-4H2,1H3;2-3H2,1H3,(H,5,6);5H,1-2H3/b9-8+;8-7+;;;;;;;.

What are the key properties of 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine?

1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine has a molecular weight of 897.40 g/mol, XLogP of 9.15, 0 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)ethanimine;1-(1,4-diazepan-1-yl)ethanimine;2-methyl-4,5-dihydro-1H-imidazole;bis(5-methyl-3,4-dihydro-2H-pyrrole);bis(6-methyl-2,3,4,5-tetrahydropyridine);2-methyl-1,4,5,6-tetrahydropyrimidine;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 161410902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).