(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol

C19H26ClNO3 — CID 27866400

IUPAC(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
SMILESCOc1cc(CNC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc(Cl)c1OC
InChIInChI=1S/C19H26ClNO3/c1-23-16-5-12(4-15(20)17(16)24-2)10-21-18-6-13-3-14(7-18)9-19(22,8-13)11-18/h4-5,13-14,21-22H,3,6-11H2,1-2H3/t13-,14+,18?,19?
InChIKeyAYYXBVRJQWCQQG-BAUKFBFWSA-N
MW351.87 g/mol
LogP3.53
Rot. Bonds5

About (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol

(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol (PubChem CID 27866400) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
PubChem CID27866400
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
SMILESCOc1cc(CNC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc(Cl)c1OC
InChIInChI=1S/C19H26ClNO3/c1-23-16-5-12(4-15(20)17(16)24-2)10-21-18-6-13-3-14(7-18)9-19(22,8-13)11-18/h4-5,13-14,21-22H,3,6-11H2,1-2H3/t13-,14+,18?,19?
InChIKeyAYYXBVRJQWCQQG-BAUKFBFWSA-N
XLogP3.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol with MolForge

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Related Compounds

3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
CID 17216601
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
CID 17216509
(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
CID 98296417
[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478438
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride
CID 17216828
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357920
2-[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750331
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
CID 4715795

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol?
The IUPAC name of (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol (CID 27866400) is (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol is COc1cc(CNC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc(Cl)c1OC.
What is the InChIKey of (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol?
The InChIKey is AYYXBVRJQWCQQG-BAUKFBFWSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-23-16-5-12(4-15(20)17(16)24-2)10-21-18-6-13-3-14(7-18)9-19(22,8-13)11-18/h4-5,13-14,21-22H,3,6-11H2,1-2H3/t13-,14+,18?,19?.
What are the key properties of (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol?
(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol has a molecular weight of 351.87 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol is sourced from PubChem (CID 27866400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).