N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine

C26H31ClFNO2 — CID 66531155

IUPACN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
SMILESCCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H31ClFNO2/c1-2-30-24-12-21(14-29-26-19-8-17-7-18(10-19)11-20(26)9-17)23(27)13-25(24)31-15-16-3-5-22(28)6-4-16/h3-6,12-13,17-20,26,29H,2,7-11,14-15H2,1H3
InChIKeyKLGKMGBTLNVGSE-UHFFFAOYSA-N
MW443.99 g/mol
LogP6.37
Rot. Bonds8

About N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine

N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine (PubChem CID 66531155) has the molecular formula C26H31ClFNO2 and a molecular weight of 443.99 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
PubChem CID66531155
Molecular FormulaC26H31ClFNO2
Molecular Weight443.99 g/mol
Exact Mass443.20
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
SMILESCCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H31ClFNO2/c1-2-30-24-12-21(14-29-26-19-8-17-7-18(10-19)11-20(26)9-17)23(27)13-25(24)31-15-16-3-5-22(28)6-4-16/h3-6,12-13,17-20,26,29H,2,7-11,14-15H2,1H3
InChIKeyKLGKMGBTLNVGSE-UHFFFAOYSA-N
XLogP6.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 66531113
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
CID 66529624
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 66537571
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 4721701
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide
CID 66531389
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
CID 66529406
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
CID 4721649
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66532073
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 66532606

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine (CID 66531155) is N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine is CCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine?
The InChIKey is KLGKMGBTLNVGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFNO2/c1-2-30-24-12-21(14-29-26-19-8-17-7-18(10-19)11-20(26)9-17)23(27)13-25(24)31-15-16-3-5-22(28)6-4-16/h3-6,12-13,17-20,26,29H,2,7-11,14-15H2,1H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine?
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine has a molecular weight of 443.99 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine is sourced from PubChem (CID 66531155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).