(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol

C21H30ClNO — CID 29103194

IUPAC(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol
SMILESC[C@H](N[C@@H](C)Cc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H30ClNO/c1-14(7-16-3-5-19(22)6-4-16)23-15(2)20-9-17-8-18(10-20)12-21(24,11-17)13-20/h3-6,14-15,17-18,23-24H,7-13H2,1-2H3/t14-,15-,17-,18+,20?,21?/m0/s1
InChIKeySTMYRUWDJOTNRT-VENZFZOCSA-N
MW347.93 g/mol
LogP4.58
Rot. Bonds5

About (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol

(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol (PubChem CID 29103194) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol
PubChem CID29103194
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol
SMILESC[C@H](N[C@@H](C)Cc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H30ClNO/c1-14(7-16-3-5-19(22)6-4-16)23-15(2)20-9-17-8-18(10-20)12-21(24,11-17)13-20/h3-6,14-15,17-18,23-24H,7-13H2,1-2H3/t14-,15-,17-,18+,20?,21?/m0/s1
InChIKeySTMYRUWDJOTNRT-VENZFZOCSA-N
XLogP4.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol with MolForge

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Related Compounds

(5R,7R)-3-[(1R)-1-[[(2R)-5-methylhex-5-en-2-yl]amino]ethyl]adamantan-1-ol
CID 129418828
(2S)-N-[(1R)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-1-(2-fluorophenyl)propan-2-amine
CID 98121589
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323930
3-[1-[(3-chloro-2-pyridinyl)amino]ethyl]adamantan-1-ol
CID 134711908
3-(1-phenylethyl)adamantan-1-ol
CID 178183380
N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-methylpropanamide
CID 162496168
N-[1-(4-chlorophenyl)propan-2-yl]but-3-en-2-amine
CID 115898593
1-(4-chlorophenyl)-N-(1-cyclobutylethyl)propan-2-amine
CID 103779090
(5S,7S)-3-[(1S)-1-[(4,6-dimethylpyrimidin-2-yl)amino]ethyl]adamantan-1-ol
CID 98329428
N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
CID 24999952
2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol?
The IUPAC name of (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol (CID 29103194) is (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol is C[C@H](N[C@@H](C)Cc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol?
The InChIKey is STMYRUWDJOTNRT-VENZFZOCSA-N. The full InChI is InChI=1S/C21H30ClNO/c1-14(7-16-3-5-19(22)6-4-16)23-15(2)20-9-17-8-18(10-20)12-21(24,11-17)13-20/h3-6,14-15,17-18,23-24H,7-13H2,1-2H3/t14-,15-,17-,18+,20?,21?/m0/s1.
What are the key properties of (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol?
(5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol has a molecular weight of 347.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[(1S)-1-[[(2S)-1-(4-chlorophenyl)propan-2-yl]amino]ethyl]adamantan-1-ol is sourced from PubChem (CID 29103194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).