1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine

C18H21N3 — CID 61242336

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine
SMILESC1=CC2CC1CC2CNCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C18H21N3/c1-4-15(18-7-8-20-21-18)5-2-13(1)11-19-12-17-10-14-3-6-16(17)9-14/h1-8,14,16-17,19H,9-12H2,(H,20,21)
InChIKeyMEHMLFJADYFNEN-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.38
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine (PubChem CID 61242336) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine
PubChem CID61242336
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine
SMILESC1=CC2CC1CC2CNCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C18H21N3/c1-4-15(18-7-8-20-21-18)5-2-13(1)11-19-12-17-10-14-3-6-16(17)9-14/h1-8,14,16-17,19H,9-12H2,(H,20,21)
InChIKeyMEHMLFJADYFNEN-UHFFFAOYSA-N
XLogP3.38
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine (CID 61242336) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine is C1=CC2CC1CC2CNCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine?
The InChIKey is MEHMLFJADYFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-4-15(18-7-8-20-21-18)5-2-13(1)11-19-12-17-10-14-3-6-16(17)9-14/h1-8,14,16-17,19H,9-12H2,(H,20,21).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine has a molecular weight of 279.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine is sourced from PubChem (CID 61242336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).