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

C14H22N4 — CID 98220540

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine
SMILESCCc1nncn1CCNC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H22N4/c1-2-14-17-16-10-18(14)6-5-15-9-13-8-11-3-4-12(13)7-11/h3-4,10-13,15H,2,5-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyNIOOMRSYZYPXBY-AVGNSLFASA-N
MW246.36 g/mol
LogP1.64
Rot. Bonds6

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

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine (PubChem CID 98220540) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine
PubChem CID98220540
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine
SMILESCCc1nncn1CCNC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H22N4/c1-2-14-17-16-10-18(14)6-5-15-9-13-8-11-3-4-12(13)7-11/h3-4,10-13,15H,2,5-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyNIOOMRSYZYPXBY-AVGNSLFASA-N
XLogP1.64
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine (CID 98220540) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine is CCc1nncn1CCNC[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine?
The InChIKey is NIOOMRSYZYPXBY-AVGNSLFASA-N. The full InChI is InChI=1S/C14H22N4/c1-2-14-17-16-10-18(14)6-5-15-9-13-8-11-3-4-12(13)7-11/h3-4,10-13,15H,2,5-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine has a molecular weight of 246.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(3-ethyl-1,2,4-triazol-4-yl)ethanamine is sourced from PubChem (CID 98220540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).