2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride

C20H30ClNO — CID 2964583

IUPAC2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride
SMILESCC(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O.Cl
InChIInChI=1S/C20H29NO.ClH/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20;/h2-5,14-17,21-22H,6-13H2,1H3;1H
InChIKeyNKDVIORLQWKYMS-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.90
Rot. Bonds5

About 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride

2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride (PubChem CID 2964583) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride
PubChem CID2964583
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Name2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride
SMILESCC(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O.Cl
InChIInChI=1S/C20H29NO.ClH/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20;/h2-5,14-17,21-22H,6-13H2,1H3;1H
InChIKeyNKDVIORLQWKYMS-UHFFFAOYSA-N
XLogP4.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride (CID 2964583) is 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride is CC(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O.Cl.
What is the InChIKey of 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride?
The InChIKey is NKDVIORLQWKYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.ClH/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20;/h2-5,14-17,21-22H,6-13H2,1H3;1H.
What are the key properties of 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride?
2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride has a molecular weight of 335.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)propan-2-ylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 2964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).