1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol

C25H32ClNO2S — CID 3969954

IUPAC1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol
SMILESOC(COCc1ccccc1Cl)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClNO2S/c26-24-6-2-1-4-21(24)16-29-17-22(28)14-27(15-23-5-3-7-30-23)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20,22,28H,8-17H2
InChIKeyYTCCARMXMPGYCF-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.75
Rot. Bonds9

About 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol

1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol (PubChem CID 3969954) has the molecular formula C25H32ClNO2S and a molecular weight of 446.06 g/mol. Its IUPAC name is 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol
PubChem CID3969954
Molecular FormulaC25H32ClNO2S
Molecular Weight446.06 g/mol
Exact Mass445.18
IUPAC Name1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol
SMILESOC(COCc1ccccc1Cl)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClNO2S/c26-24-6-2-1-4-21(24)16-29-17-22(28)14-27(15-23-5-3-7-30-23)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20,22,28H,8-17H2
InChIKeyYTCCARMXMPGYCF-UHFFFAOYSA-N
XLogP5.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(1-adamantylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 7984944
1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
1-[(2-chlorophenyl)methoxy]-3-(cyclopropylamino)propan-2-ol
CID 43090643
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 26007241
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3962656
(2S)-1-[(2-chlorophenyl)methoxy]-3-[(3-fluorophenyl)methyl-methylamino]propan-2-ol
CID 2532709
N-[(2-chlorophenyl)methyl]-N-methyladamantan-1-amine;hydrochloride
CID 21435434
1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
CID 70569257
1-[1-cyclopropylethyl(methyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110884814
1-[methyl-(2-methylsulfanylcyclopentyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111490299
1-[benzyl(furan-2-ylmethyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55346175
1-ethoxy-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 63932948

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The IUPAC name of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol (CID 3969954) is 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol is OC(COCc1ccccc1Cl)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The InChIKey is YTCCARMXMPGYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO2S/c26-24-6-2-1-4-21(24)16-29-17-22(28)14-27(15-23-5-3-7-30-23)25-11-18-8-19(12-25)10-20(9-18)13-25/h1-7,18-20,22,28H,8-17H2.
What are the key properties of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol?
1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol has a molecular weight of 446.06 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-[(2-chlorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 3969954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).