(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine

C28H36ClNO2 — CID 27279630

IUPAC(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO2/c1-3-31-27-13-21(6-9-26(27)32-18-20-4-7-25(29)8-5-20)17-30-19(2)28-14-22-10-23(15-28)12-24(11-22)16-28/h4-9,13,19,22-24,30H,3,10-12,14-18H2,1-2H3/t19-,22?,23?,24?,28?/m1/s1
InChIKeyZCPRAMDVLNJAPC-ZSKPCBGVSA-N
MW454.05 g/mol
LogP7.01
Rot. Bonds9

About (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine

(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine (PubChem CID 27279630) has the molecular formula C28H36ClNO2 and a molecular weight of 454.05 g/mol. Its IUPAC name is (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
PubChem CID27279630
Molecular FormulaC28H36ClNO2
Molecular Weight454.05 g/mol
Exact Mass453.24
IUPAC Name(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
SMILESCCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H36ClNO2/c1-3-31-27-13-21(6-9-26(27)32-18-20-4-7-25(29)8-5-20)17-30-19(2)28-14-22-10-23(15-28)12-24(11-22)16-28/h4-9,13,19,22-24,30H,3,10-12,14-18H2,1-2H3/t19-,22?,23?,24?,28?/m1/s1
InChIKeyZCPRAMDVLNJAPC-ZSKPCBGVSA-N
XLogP7.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.05
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine with MolForge

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Related Compounds

1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
(1R)-1-(1-adamantyl)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 40722253
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 19615238
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The IUPAC name of (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine (CID 27279630) is (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine is CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
The InChIKey is ZCPRAMDVLNJAPC-ZSKPCBGVSA-N. The full InChI is InChI=1S/C28H36ClNO2/c1-3-31-27-13-21(6-9-26(27)32-18-20-4-7-25(29)8-5-20)17-30-19(2)28-14-22-10-23(15-28)12-24(11-22)16-28/h4-9,13,19,22-24,30H,3,10-12,14-18H2,1-2H3/t19-,22?,23?,24?,28?/m1/s1.
What are the key properties of (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine?
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine has a molecular weight of 454.05 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 27279630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).