3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine

C27H41NO4 — CID 89171512

IUPAC3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine
SMILESCOC1(OOC2CCC(Cc3ccc(OCCCN)cc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H41NO4/c1-29-27(23-15-21-14-22(17-23)18-24(27)16-21)32-31-26-9-5-20(6-10-26)13-19-3-7-25(8-4-19)30-12-2-11-28/h3-4,7-8,20-24,26H,2,5-6,9-18,28H2,1H3
InChIKeyKTMSEKZXJYGKTC-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.26
Rot. Bonds10

About 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine

3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine (PubChem CID 89171512) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine
PubChem CID89171512
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine
SMILESCOC1(OOC2CCC(Cc3ccc(OCCCN)cc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H41NO4/c1-29-27(23-15-21-14-22(17-23)18-24(27)16-21)32-31-26-9-5-20(6-10-26)13-19-3-7-25(8-4-19)30-12-2-11-28/h3-4,7-8,20-24,26H,2,5-6,9-18,28H2,1H3
InChIKeyKTMSEKZXJYGKTC-UHFFFAOYSA-N
XLogP5.26
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine (CID 89171512) is 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine is COC1(OOC2CCC(Cc3ccc(OCCCN)cc3)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine?
The InChIKey is KTMSEKZXJYGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-29-27(23-15-21-14-22(17-23)18-24(27)16-21)32-31-26-9-5-20(6-10-26)13-19-3-7-25(8-4-19)30-12-2-11-28/h3-4,7-8,20-24,26H,2,5-6,9-18,28H2,1H3.
What are the key properties of 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine?
3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine has a molecular weight of 443.63 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methyl]phenoxy]propan-1-amine is sourced from PubChem (CID 89171512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).