N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C18H22N4 — CID 119109317

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N4/c1-13(20-10-17-9-14-2-3-16(17)8-14)15-4-6-18(7-5-15)22-12-19-11-21-22/h2-7,11-14,16-17,20H,8-10H2,1H3
InChIKeyPDNRYGNJAGAEAQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.13
Rot. Bonds5

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 119109317) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID119109317
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1CC2C=CC1C2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N4/c1-13(20-10-17-9-14-2-3-16(17)8-14)15-4-6-18(7-5-15)22-12-19-11-21-22/h2-7,11-14,16-17,20H,8-10H2,1H3
InChIKeyPDNRYGNJAGAEAQ-UHFFFAOYSA-N
XLogP3.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371542
(1S)-N-[[(6R)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 136817387
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43782804
1-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)ethanamine
CID 43782351
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-thiomorpholin-3-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 119935563
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94193136

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 119109317) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is CC(NCC1CC2C=CC1C2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is PDNRYGNJAGAEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13(20-10-17-9-14-2-3-16(17)8-14)15-4-6-18(7-5-15)22-12-19-11-21-22/h2-7,11-14,16-17,20H,8-10H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 294.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 119109317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).