(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine

C28H33ClN4 — CID 124911532

IUPAC(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4nn(Cc5ccccc5Cl)nc4-c4ccccc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H33ClN4/c1-26-12-20-13-27(2,17-26)19-28(14-20,18-26)30-15-24-25(21-8-4-3-5-9-21)32-33(31-24)16-22-10-6-7-11-23(22)29/h3-11,20,30H,12-19H2,1-2H3/t20?,26-,27+,28?
InChIKeyPMCQEIXEUBHGMH-ZBZKZAQZSA-N
MW461.05 g/mol
LogP6.49
Rot. Bonds6

About (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 124911532) has the molecular formula C28H33ClN4 and a molecular weight of 461.05 g/mol. Its IUPAC name is (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID124911532
Molecular FormulaC28H33ClN4
Molecular Weight461.05 g/mol
Exact Mass460.24
IUPAC Name(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESC[C@]12CC3CC(NCc4nn(Cc5ccccc5Cl)nc4-c4ccccc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H33ClN4/c1-26-12-20-13-27(2,17-26)19-28(14-20,18-26)30-15-24-25(21-8-4-3-5-9-21)32-33(31-24)16-22-10-6-7-11-23(22)29/h3-11,20,30H,12-19H2,1-2H3/t20?,26-,27+,28?
InChIKeyPMCQEIXEUBHGMH-ZBZKZAQZSA-N
XLogP6.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine with MolForge

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Related Compounds

N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124805517
N-[(2,3-dichlorophenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4719250
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclopentanamine
CID 124895872
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]adamantan-1-amine
CID 124782814
(2S)-2-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124821957
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
2-[2-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethoxy]ethanol
CID 124786723
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 125114746
(3S,5R)-N-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methyl]-3,5-dimethyladamantan-1-amine
CID 124911801
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124826066
3,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]adamantan-1-amine
CID 4719008

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine (CID 124911532) is (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine is C[C@]12CC3CC(NCc4nn(Cc5ccccc5Cl)nc4-c4ccccc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is PMCQEIXEUBHGMH-ZBZKZAQZSA-N. The full InChI is InChI=1S/C28H33ClN4/c1-26-12-20-13-27(2,17-26)19-28(14-20,18-26)30-15-24-25(21-8-4-3-5-9-21)32-33(31-24)16-22-10-6-7-11-23(22)29/h3-11,20,30H,12-19H2,1-2H3/t20?,26-,27+,28?.
What are the key properties of (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 461.05 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 124911532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).