4-[3-(2-adamantylamino)butyl]phenol

C20H29NO — CID 2845311

IUPAC4-[3-(2-adamantylamino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO/c1-13(2-3-14-4-6-19(22)7-5-14)21-20-17-9-15-8-16(11-17)12-18(20)10-15/h4-7,13,15-18,20-22H,2-3,8-12H2,1H3
InChIKeyVLWUGTIBJUYQPX-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.13
Rot. Bonds5

About 4-[3-(2-adamantylamino)butyl]phenol

4-[3-(2-adamantylamino)butyl]phenol (PubChem CID 2845311) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[3-(2-adamantylamino)butyl]phenol.

Molecular Properties

Compound Name4-[3-(2-adamantylamino)butyl]phenol
PubChem CID2845311
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name4-[3-(2-adamantylamino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO/c1-13(2-3-14-4-6-19(22)7-5-14)21-20-17-9-15-8-16(11-17)12-18(20)10-15/h4-7,13,15-18,20-22H,2-3,8-12H2,1H3
InChIKeyVLWUGTIBJUYQPX-UHFFFAOYSA-N
XLogP4.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-adamantylamino)butyl]phenol?
The IUPAC name of 4-[3-(2-adamantylamino)butyl]phenol (CID 2845311) is 4-[3-(2-adamantylamino)butyl]phenol.
What is the SMILES notation for 4-[3-(2-adamantylamino)butyl]phenol?
The canonical SMILES for 4-[3-(2-adamantylamino)butyl]phenol is CC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-[3-(2-adamantylamino)butyl]phenol?
The InChIKey is VLWUGTIBJUYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-13(2-3-14-4-6-19(22)7-5-14)21-20-17-9-15-8-16(11-17)12-18(20)10-15/h4-7,13,15-18,20-22H,2-3,8-12H2,1H3.
What are the key properties of 4-[3-(2-adamantylamino)butyl]phenol?
4-[3-(2-adamantylamino)butyl]phenol has a molecular weight of 299.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-adamantylamino)butyl]phenol is sourced from PubChem (CID 2845311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).