3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol

C25H30ClNO3 — CID 17216601

IUPAC3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
SMILESCOc1cc(CNC23CC4CC(CC(O)(C4)C2)C3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H30ClNO3/c1-29-22-9-18(8-21(26)23(22)30-15-17-5-3-2-4-6-17)14-27-24-10-19-7-20(11-24)13-25(28,12-19)16-24/h2-6,8-9,19-20,27-28H,7,10-16H2,1H3
InChIKeyKTWYXNMZJHBCDJ-UHFFFAOYSA-N
MW427.97 g/mol
LogP5.10
Rot. Bonds7

About 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol

3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol (PubChem CID 17216601) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
PubChem CID17216601
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
SMILESCOc1cc(CNC23CC4CC(CC(O)(C4)C2)C3)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H30ClNO3/c1-29-22-9-18(8-21(26)23(22)30-15-17-5-3-2-4-6-17)14-27-24-10-19-7-20(11-24)13-25(28,12-19)16-24/h2-6,8-9,19-20,27-28H,7,10-16H2,1H3
InChIKeyKTWYXNMZJHBCDJ-UHFFFAOYSA-N
XLogP5.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
CID 27866400
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
CID 17216509
2-[2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155273
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol?
The IUPAC name of 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol (CID 17216601) is 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol?
The canonical SMILES for 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol is COc1cc(CNC23CC4CC(CC(O)(C4)C2)C3)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol?
The InChIKey is KTWYXNMZJHBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-29-22-9-18(8-21(26)23(22)30-15-17-5-3-2-4-6-17)14-27-24-10-19-7-20(11-24)13-25(28,12-19)16-24/h2-6,8-9,19-20,27-28H,7,10-16H2,1H3.
What are the key properties of 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol?
3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol has a molecular weight of 427.97 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol is sourced from PubChem (CID 17216601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).