N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine

C25H30ClNO2 — CID 4721676

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
SMILESCOc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl
InChIInChI=1S/C25H30ClNO2/c1-28-23-8-4-6-20(24(23)29-16-21-5-2-3-7-22(21)26)15-27-25-12-17-9-18(13-25)11-19(10-17)14-25/h2-8,17-19,27H,9-16H2,1H3
InChIKeyTZWUNFVFUHJYNJ-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.99
Rot. Bonds7

About N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine (PubChem CID 4721676) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
PubChem CID4721676
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
SMILESCOc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl
InChIInChI=1S/C25H30ClNO2/c1-28-23-8-4-6-20(24(23)29-16-21-5-2-3-7-22(21)26)15-27-25-12-17-9-18(13-25)11-19(10-17)14-25/h2-8,17-19,27H,9-16H2,1H3
InChIKeyTZWUNFVFUHJYNJ-UHFFFAOYSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66536735
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66535840
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724093
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291687
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
N-[(2,6-dichlorophenyl)methyl]adamantan-1-amine
CID 4721689
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211541
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(furan-2-ylmethyl)methanamine;hydrochloride
CID 17331643

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine (CID 4721676) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine is COc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The InChIKey is TZWUNFVFUHJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-28-23-8-4-6-20(24(23)29-16-21-5-2-3-7-22(21)26)15-27-25-12-17-9-18(13-25)11-19(10-17)14-25/h2-8,17-19,27H,9-16H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine has a molecular weight of 411.97 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 4721676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).