(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C29H36N4 — CID 124795401

IUPAC(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCc1cccc(Cn2nc(CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)c(-c3ccccc3)n2)c1
InChIInChI=1S/C29H36N4/c1-20-7-6-8-22(11-20)19-33-31-27(28(32-33)26-9-4-3-5-10-26)18-30-21(2)29-15-23-12-24(16-29)14-25(13-23)17-29/h3-11,21,23-25,30H,12-19H2,1-2H3/t21-,23?,24?,25?,29?/m0/s1
InChIKeyBUFQBZAWTIZFEM-JEUFTWPBSA-N
MW440.64 g/mol
LogP6.00
Rot. Bonds7

About (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124795401) has the molecular formula C29H36N4 and a molecular weight of 440.64 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124795401
Molecular FormulaC29H36N4
Molecular Weight440.64 g/mol
Exact Mass440.29
IUPAC Name(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCc1cccc(Cn2nc(CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)c(-c3ccccc3)n2)c1
InChIInChI=1S/C29H36N4/c1-20-7-6-8-22(11-20)19-33-31-27(28(32-33)26-9-4-3-5-10-26)18-30-21(2)29-15-23-12-24(16-29)14-25(13-23)17-29/h3-11,21,23-25,30H,12-19H2,1-2H3/t21-,23?,24?,25?,29?/m0/s1
InChIKeyBUFQBZAWTIZFEM-JEUFTWPBSA-N
XLogP6.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124795401) is (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Cc1cccc(Cn2nc(CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)c(-c3ccccc3)n2)c1.
What is the InChIKey of (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is BUFQBZAWTIZFEM-JEUFTWPBSA-N. The full InChI is InChI=1S/C29H36N4/c1-20-7-6-8-22(11-20)19-33-31-27(28(32-33)26-9-4-3-5-10-26)18-30-21(2)29-15-23-12-24(16-29)14-25(13-23)17-29/h3-11,21,23-25,30H,12-19H2,1-2H3/t21-,23?,24?,25?,29?/m0/s1.
What are the key properties of (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 440.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124795401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).