N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide

C28H54BrNO — CID 173445402

IUPACN-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCC(C)(C)N(CC)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H53NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-27(3,4)29(6-2)30-28-21-24-18-25(22-28)20-26(19-24)23-28;/h24-26H,5-23H2,1-4H3;1H
InChIKeyUCHPIVXTTCSTIL-UHFFFAOYSA-N
MW500.65 g/mol
LogP9.27
Rot. Bonds16

About N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide

N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide (PubChem CID 173445402) has the molecular formula C28H54BrNO and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide
PubChem CID173445402
Molecular FormulaC28H54BrNO
Molecular Weight500.65 g/mol
Exact Mass499.34
IUPAC NameN-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCC(C)(C)N(CC)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H53NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-27(3,4)29(6-2)30-28-21-24-18-25(22-28)20-26(19-24)23-28;/h24-26H,5-23H2,1-4H3;1H
InChIKeyUCHPIVXTTCSTIL-UHFFFAOYSA-N
XLogP9.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-N-ethyl-2-methylheptadecan-2-amine
CID 174442183
1-(butoxymethoxy)adamantane
CID 11310968
[ethyl(2-methylheptan-2-yl)amino] hypoiodite
CID 156748473
2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70602461
N-ethyl-2-methyl-N-(2-methyldodecan-2-yl)dodecan-2-amine
CID 139723254
N-ethyl-2-methyl-N-(2-methyloctan-2-yl)octan-2-amine
CID 139724053
N-ethyl-2-methyl-N-phenoxytridecan-2-amine
CID 88748114
3-[[3-(3-dihexylsilylpropoxy)-1-adamantyl]oxy]propyl-dihexylsilane
CID 172791199
1-hexyladamantane
CID 585171
N,N,2-trimethyltridecan-2-amine;hydrochloride
CID 175023190
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide?
The IUPAC name of N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide (CID 173445402) is N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide.
What is the SMILES notation for N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide?
The canonical SMILES for N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide is Br.CCCCCCCCCCCCCC(C)(C)N(CC)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide?
The InChIKey is UCHPIVXTTCSTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-27(3,4)29(6-2)30-28-21-24-18-25(22-28)20-26(19-24)23-28;/h24-26H,5-23H2,1-4H3;1H.
What are the key properties of N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide?
N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide has a molecular weight of 500.65 g/mol, XLogP of 9.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyloxy)-N-ethyl-2-methylpentadecan-2-amine;hydrobromide is sourced from PubChem (CID 173445402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).