Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

C₁₅H₃₀IN₂O- — CID 159826981

About Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (PubChem CID 159826981) has the molecular formula C₁₅H₃₀IN₂O- and a molecular weight of 381.32 g/mol. Its IUPAC name is methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.

Molecular Properties

• Compound Name: Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
• PubChem CID: 159826981
• Molecular Formula: C₁₅H₃₀IN₂O-
• Molecular Weight: 381.32 g/mol
• Exact Mass: 381.14
• IUPAC Name: methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
• SMILES: CNC(O)C1=C(C)C[C@@H](CN[C@H](C)CC[I-]C)CC1
• InChI: InChI=1S/C15H30IN2O/c1-11-9-13(5-6-14(11)15(19)17-4)10-18-12(2)7-8-16-3/h12-13,15,17-19H,5-10H2,1-4H3/q-1/t12-,13+,15?/m1/s1
• InChIKey: SYRFSTCNZAMEBY-NEJHNUGDSA-N
• XLogP: -1.27
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.32
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?

The IUPAC name of Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (CID 159826981) is methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.

What is the SMILES notation for Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?

The canonical SMILES for Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is CNC(O)C1=C(C)C[C@@H](CN[C@H](C)CC[I-]C)CC1.

What is the InChIKey of Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?

The InChIKey is SYRFSTCNZAMEBY-NEJHNUGDSA-N. The full InChI is InChI=1S/C15H30IN2O/c1-11-9-13(5-6-14(11)15(19)17-4)10-18-12(2)7-8-16-3/h12-13,15,17-19H,5-10H2,1-4H3/q-1/t12-,13+,15?/m1/s1.

What are the key properties of Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?

Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol has a molecular weight of 381.32 g/mol, XLogP of -1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is sourced from PubChem (CID 159826981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159826981 — identifiers, structure, computed properties (public domain)

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