(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine

C23H34ClNO2 — CID 27279243

IUPAC(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
SMILESCCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC
InChIInChI=1S/C23H34ClNO2/c1-4-26-21-10-19(9-20(24)22(21)27-5-2)14-25-15(3)23-11-16-6-17(12-23)8-18(7-16)13-23/h9-10,15-18,25H,4-8,11-14H2,1-3H3/t15-,16?,17?,18?,23?/m0/s1
InChIKeyKAHGXUWRPBWACC-SCUMNGBJSA-N
MW391.98 g/mol
LogP5.83
Rot. Bonds8

About (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine

(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine (PubChem CID 27279243) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
PubChem CID27279243
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC Name(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
SMILESCCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC
InChIInChI=1S/C23H34ClNO2/c1-4-26-21-10-19(9-20(24)22(21)27-5-2)14-25-15(3)23-11-16-6-17(12-23)8-18(7-16)13-23/h9-10,15-18,25H,4-8,11-14H2,1-3H3/t15-,16?,17?,18?,23?/m0/s1
InChIKeyKAHGXUWRPBWACC-SCUMNGBJSA-N
XLogP5.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 4717144
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(1R)-1-(1-adamantyl)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 40722253
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine (CID 27279243) is (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine is CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC.
What is the InChIKey of (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine?
The InChIKey is KAHGXUWRPBWACC-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H34ClNO2/c1-4-26-21-10-19(9-20(24)22(21)27-5-2)14-25-15(3)23-11-16-6-17(12-23)8-18(7-16)13-23/h9-10,15-18,25H,4-8,11-14H2,1-3H3/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine?
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine has a molecular weight of 391.98 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 27279243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).