2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol

C16H29NO — CID 12721619

IUPAC2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol
SMILESCC12CC3(C)CC(C)(C1)CC(CNCCO)(C2)C3
InChIInChI=1S/C16H29NO/c1-13-6-14(2)8-15(3,7-13)11-16(9-13,10-14)12-17-4-5-18/h17-18H,4-12H2,1-3H3
InChIKeySPGIJWBJWRDDGA-UHFFFAOYSA-N
MW251.41 g/mol
LogP2.95
Rot. Bonds4

About 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol

2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol (PubChem CID 12721619) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol
PubChem CID12721619
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol
SMILESCC12CC3(C)CC(C)(C1)CC(CNCCO)(C2)C3
InChIInChI=1S/C16H29NO/c1-13-6-14(2)8-15(3,7-13)11-16(9-13,10-14)12-17-4-5-18/h17-18H,4-12H2,1-3H3
InChIKeySPGIJWBJWRDDGA-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylcyclohexyl)methylamino]ethanol
CID 106827219
2-(2-hydroxyethylamino)ethanol;propane
CID 142274456
(3-bromo-5,7-dimethyl-1-adamantyl)methanol
CID 86702092
N-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]propan-1-amine
CID 167286422
2-(ethylamino)ethanol
CID 170923531
2-[2-(2-hydroxyethylamino)ethylamino]ethanol;dihydrochloride
CID 87137347
2-[(2-hydroxyethylamino)methylamino]ethanol
CID 13307728
2-(ethylamino)ethanol;hydrate
CID 174456532
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone
CID 144882234
3-[(2-hydroxyethylamino)methyl]oxolan-3-ol
CID 106100620
2-[(2-hydroxyethylamino)methyl]adamantan-2-ol chloride
CID 53314508

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol?
The IUPAC name of 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol (CID 12721619) is 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol.
What is the SMILES notation for 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol?
The canonical SMILES for 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol is CC12CC3(C)CC(C)(C1)CC(CNCCO)(C2)C3.
What is the InChIKey of 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol?
The InChIKey is SPGIJWBJWRDDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-13-6-14(2)8-15(3,7-13)11-16(9-13,10-14)12-17-4-5-18/h17-18H,4-12H2,1-3H3.
What are the key properties of 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol?
2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol has a molecular weight of 251.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol is sourced from PubChem (CID 12721619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).