N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C23H34ClNO2 — CID 66530792

IUPACN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OC(C)C
InChIInChI=1S/C23H34ClNO2/c1-15(2)27-20-7-18(24)17(6-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3
InChIKeyOGSQSYUSQUUZFF-UHFFFAOYSA-N
MW391.98 g/mol
LogP5.97
Rot. Bonds6

About N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 66530792) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID66530792
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OC(C)C
InChIInChI=1S/C23H34ClNO2/c1-15(2)27-20-7-18(24)17(6-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3
InChIKeyOGSQSYUSQUUZFF-UHFFFAOYSA-N
XLogP5.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine with MolForge

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Related Compounds

(3S,5R)-N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 51989340
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
CID 66530398
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
N-[(2,3-dichlorophenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4719250
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
3-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine
CID 117479530

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 66530792) is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OC(C)C.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is OGSQSYUSQUUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO2/c1-15(2)27-20-7-18(24)17(6-19(20)26-5)11-25-23-10-16-8-21(3,13-23)12-22(4,9-16)14-23/h6-7,15-16,25H,8-14H2,1-5H3.
What are the key properties of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 391.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 66530792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).