(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine

C19H24N4 — CID 98220438

IUPAC(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCc1nnc([C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)n1C
InChIInChI=1S/C19H24N4/c1-13-21-22-19(23(13)2)18(15-6-4-3-5-7-15)20-12-17-11-14-8-9-16(17)10-14/h3-9,14,16-18,20H,10-12H2,1-2H3/t14-,16-,17+,18-/m0/s1
InChIKeyFYNPVLIMTMLPGO-OWLYRPNTSA-N
MW308.43 g/mol
LogP3.01
Rot. Bonds5

About (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine

(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine (PubChem CID 98220438) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine
PubChem CID98220438
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine
SMILESCc1nnc([C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)n1C
InChIInChI=1S/C19H24N4/c1-13-21-22-19(23(13)2)18(15-6-4-3-5-7-15)20-12-17-11-14-8-9-16(17)10-14/h3-9,14,16-18,20H,10-12H2,1-2H3/t14-,16-,17+,18-/m0/s1
InChIKeyFYNPVLIMTMLPGO-OWLYRPNTSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The IUPAC name of (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine (CID 98220438) is (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine.
What is the SMILES notation for (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The canonical SMILES for (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine is Cc1nnc([C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)c2ccccc2)n1C.
What is the InChIKey of (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine?
The InChIKey is FYNPVLIMTMLPGO-OWLYRPNTSA-N. The full InChI is InChI=1S/C19H24N4/c1-13-21-22-19(23(13)2)18(15-6-4-3-5-7-15)20-12-17-11-14-8-9-16(17)10-14/h3-9,14,16-18,20H,10-12H2,1-2H3/t14-,16-,17+,18-/m0/s1.
What are the key properties of (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine?
(1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine has a molecular weight of 308.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenylmethanamine is sourced from PubChem (CID 98220438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).