1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine

C23H31NO2 — CID 19615238

IUPAC1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
SMILESC#CCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H31NO2/c1-4-7-26-21-6-5-17(11-22(21)25-3)15-24-16(2)23-12-18-8-19(13-23)10-20(9-18)14-23/h1,5-6,11,16,18-20,24H,7-10,12-15H2,2-3H3
InChIKeyKLOHLPHBDYJFKS-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.40
Rot. Bonds7

About 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine

1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine (PubChem CID 19615238) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
PubChem CID19615238
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
SMILESC#CCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H31NO2/c1-4-7-26-21-6-5-17(11-22(21)25-3)15-24-16(2)23-12-18-8-19(13-23)10-20(9-18)14-23/h1,5-6,11,16,18-20,24H,7-10,12-15H2,2-3H3
InChIKeyKLOHLPHBDYJFKS-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
2-[4-[[[(1R)-1-(1-adamantyl)ethyl]amino]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 42562976
(1R)-1-(1-adamantyl)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 40722253
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]cyclopropanamine
CID 60881685
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 4715787
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
CID 115660255
2-methoxy-4-[(Z)-4-(3-methoxy-4-prop-2-ynoxyphenyl)but-2-enyl]-1-prop-2-ynoxybenzene
CID 155770275

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine (CID 19615238) is 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine is C#CCOc1ccc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine?
The InChIKey is KLOHLPHBDYJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-4-7-26-21-6-5-17(11-22(21)25-3)15-24-16(2)23-12-18-8-19(13-23)10-20(9-18)14-23/h1,5-6,11,16,18-20,24H,7-10,12-15H2,2-3H3.
What are the key properties of 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine?
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine has a molecular weight of 353.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 19615238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).