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

C27H34FNO2 — CID 4721872

IUPACN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H34FNO2/c1-25-11-21-12-26(2,16-25)18-27(13-21,17-25)29-14-20-6-9-23(24(10-20)30-3)31-15-19-4-7-22(28)8-5-19/h4-10,21,29H,11-18H2,1-3H3
InChIKeyWTCXPVHEFFZQGX-UHFFFAOYSA-N
MW423.57 g/mol
LogP6.25
Rot. Bonds7

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

N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 4721872) has the molecular formula C27H34FNO2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID4721872
Molecular FormulaC27H34FNO2
Molecular Weight423.57 g/mol
Exact Mass423.26
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H34FNO2/c1-25-11-21-12-26(2,16-25)18-27(13-21,17-25)29-14-20-6-9-23(24(10-20)30-3)31-15-19-4-7-22(28)8-5-19/h4-10,21,29H,11-18H2,1-3H3
InChIKeyWTCXPVHEFFZQGX-UHFFFAOYSA-N
XLogP6.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17155046
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 29186936
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51989061
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 16774045
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 4721872) is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is WTCXPVHEFFZQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO2/c1-25-11-21-12-26(2,16-25)18-27(13-21,17-25)29-14-20-6-9-23(24(10-20)30-3)31-15-19-4-7-22(28)8-5-19/h4-10,21,29H,11-18H2,1-3H3.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 423.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 4721872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).