(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

C28H32Cl2N4 — CID 124823977

IUPAC(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32Cl2N4/c1-18(28-13-20-9-21(14-28)11-22(10-20)15-28)31-16-26-27(23-5-3-2-4-6-23)33-34(32-26)17-19-7-8-24(29)25(30)12-19/h2-8,12,18,20-22,31H,9-11,13-17H2,1H3/t18-,20?,21?,22?,28?/m1/s1
InChIKeyDYNFCKPDDUBDHV-KVLZVTGASA-N
MW495.50 g/mol
LogP6.99
Rot. Bonds7

About (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine

(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 124823977) has the molecular formula C28H32Cl2N4 and a molecular weight of 495.50 g/mol. Its IUPAC name is (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID124823977
Molecular FormulaC28H32Cl2N4
Molecular Weight495.50 g/mol
Exact Mass494.20
IUPAC Name(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32Cl2N4/c1-18(28-13-20-9-21(14-28)11-22(10-20)15-28)31-16-26-27(23-5-3-2-4-6-23)33-34(32-26)17-19-7-8-24(29)25(30)12-19/h2-8,12,18,20-22,31H,9-11,13-17H2,1H3/t18-,20?,21?,22?,28?/m1/s1
InChIKeyDYNFCKPDDUBDHV-KVLZVTGASA-N
XLogP6.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine with MolForge

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Related Compounds

(1R)-1-(1-adamantyl)-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817456
(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124795401
(1R)-1-(1-adamantyl)-N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825537
(2S)-1-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826754
(1R)-1-(1-adamantyl)-N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]ethanamine
CID 124824769
(1S)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124823834
N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-phenylethanamine
CID 124895635
(1R)-2-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-1-phenylethanol
CID 124786663
4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
(2S)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821452
(2R)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 124821453
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
CID 125114678

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 124823977) is (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is C[C@@H](NCc1nn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is DYNFCKPDDUBDHV-KVLZVTGASA-N. The full InChI is InChI=1S/C28H32Cl2N4/c1-18(28-13-20-9-21(14-28)11-22(10-20)15-28)31-16-26-27(23-5-3-2-4-6-23)33-34(32-26)17-19-7-8-24(29)25(30)12-19/h2-8,12,18,20-22,31H,9-11,13-17H2,1H3/t18-,20?,21?,22?,28?/m1/s1.
What are the key properties of (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 495.50 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 124823977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).