2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol

C25H30ClNO — CID 102142367

IUPAC2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol
SMILESCN(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2Cc1ccccc1-c1ccccc1O
InChIInChI=1S/C25H30ClNO/c1-27(2)25-14-17-11-19(15-24(26,13-17)16-25)22(25)12-18-7-3-4-8-20(18)21-9-5-6-10-23(21)28/h3-10,17,19,22,28H,11-16H2,1-2H3/t17-,19+,22?,24+,25+/m1/s1
InChIKeyZXIMDRFCHSLHAR-GICCIQERSA-N
MW395.97 g/mol
LogP5.72
Rot. Bonds4

About 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol

2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol (PubChem CID 102142367) has the molecular formula C25H30ClNO and a molecular weight of 395.97 g/mol. Its IUPAC name is 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol.

Molecular Properties

Compound Name2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol
PubChem CID102142367
Molecular FormulaC25H30ClNO
Molecular Weight395.97 g/mol
Exact Mass395.20
IUPAC Name2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol
SMILESCN(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2Cc1ccccc1-c1ccccc1O
InChIInChI=1S/C25H30ClNO/c1-27(2)25-14-17-11-19(15-24(26,13-17)16-25)22(25)12-18-7-3-4-8-20(18)21-9-5-6-10-23(21)28/h3-10,17,19,22,28H,11-16H2,1-2H3/t17-,19+,22?,24+,25+/m1/s1
InChIKeyZXIMDRFCHSLHAR-GICCIQERSA-N
XLogP5.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
CID 175917829
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98293223
N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
CID 75415649
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
5-(3-chloro-1-adamantyl)-2-methylaniline
CID 2834346
2-(2-pentylphenyl)phenol
CID 66866892

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol?
The IUPAC name of 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol (CID 102142367) is 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol.
What is the SMILES notation for 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol?
The canonical SMILES for 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol is CN(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2Cc1ccccc1-c1ccccc1O.
What is the InChIKey of 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol?
The InChIKey is ZXIMDRFCHSLHAR-GICCIQERSA-N. The full InChI is InChI=1S/C25H30ClNO/c1-27(2)25-14-17-11-19(15-24(26,13-17)16-25)22(25)12-18-7-3-4-8-20(18)21-9-5-6-10-23(21)28/h3-10,17,19,22,28H,11-16H2,1-2H3/t17-,19+,22?,24+,25+/m1/s1.
What are the key properties of 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol?
2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol has a molecular weight of 395.97 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol is sourced from PubChem (CID 102142367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).