N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

C27H32Cl2FNO2 — CID 66530001

IUPACN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C27H32Cl2FNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-21(18)29)33-13-19-20(28)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3
InChIKeyWIJWBZQUCUTOIP-UHFFFAOYSA-N
MW492.46 g/mol
LogP7.56
Rot. Bonds7

About N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 66530001) has the molecular formula C27H32Cl2FNO2 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID66530001
Molecular FormulaC27H32Cl2FNO2
Molecular Weight492.46 g/mol
Exact Mass491.18
IUPAC NameN-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C27H32Cl2FNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-21(18)29)33-13-19-20(28)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3
InChIKeyWIJWBZQUCUTOIP-UHFFFAOYSA-N
XLogP7.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 66530792
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66530003
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
2-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537733
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530031
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 66530001) is N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is WIJWBZQUCUTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-21(18)29)33-13-19-20(28)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3.
What are the key properties of N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 492.46 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 66530001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).