N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine

C20H28ClNO2 — CID 66530398

IUPACN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1cc(Cl)c(CNC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H28ClNO2/c1-3-24-19-8-17(21)16(7-18(19)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3
InChIKeyWMQYADBLYLEJSP-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.81
Rot. Bonds6

About N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine

N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine (PubChem CID 66530398) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
PubChem CID66530398
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC NameN-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
SMILESCCOc1cc(Cl)c(CNC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H28ClNO2/c1-3-24-19-8-17(21)16(7-18(19)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3
InChIKeyWMQYADBLYLEJSP-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
CID 4722272
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 66530792
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 66532396
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 66532606
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 4721676
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine (CID 66530398) is N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine is CCOc1cc(Cl)c(CNC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is WMQYADBLYLEJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-3-24-19-8-17(21)16(7-18(19)23-2)12-22-20-9-13-4-14(10-20)6-15(5-13)11-20/h7-8,13-15,22H,3-6,9-12H2,1-2H3.
What are the key properties of N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine?
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 349.90 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 66530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).