N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen

C21H27N3 — CID 143419212

IUPACN-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen
SMILESCn1cc(C2=CC=C3C=CC(NC4CCC=CCC4)=CC3C2)cn1.[H][H]
InChIInChI=1S/C21H25N3.H2/c1-24-15-19(14-22-24)17-9-8-16-10-11-21(13-18(16)12-17)23-20-6-4-2-3-5-7-20;/h2-3,8-11,13-15,18,20,23H,4-7,12H2,1H3;1H
InChIKeyVEHOSHONLZFMTF-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.54
Rot. Bonds3

About N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen

N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen (PubChem CID 143419212) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen
PubChem CID143419212
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC NameN-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen
SMILESCn1cc(C2=CC=C3C=CC(NC4CCC=CCC4)=CC3C2)cn1.[H][H]
InChIInChI=1S/C21H25N3.H2/c1-24-15-19(14-22-24)17-9-8-16-10-11-21(13-18(16)12-17)23-20-6-4-2-3-5-7-20;/h2-3,8-11,13-15,18,20,23H,4-7,12H2,1H3;1H
InChIKeyVEHOSHONLZFMTF-UHFFFAOYSA-N
XLogP4.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen?
The IUPAC name of N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen (CID 143419212) is N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen.
What is the SMILES notation for N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen?
The canonical SMILES for N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen is Cn1cc(C2=CC=C3C=CC(NC4CCC=CCC4)=CC3C2)cn1.[H][H].
What is the InChIKey of N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen?
The InChIKey is VEHOSHONLZFMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.H2/c1-24-15-19(14-22-24)17-9-8-16-10-11-21(13-18(16)12-17)23-20-6-4-2-3-5-7-20;/h2-3,8-11,13-15,18,20,23H,4-7,12H2,1H3;1H.
What are the key properties of N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen?
N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen has a molecular weight of 321.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohept-4-en-1-yl-7-(1-methylpyrazol-4-yl)-8,8a-dihydronaphthalen-2-amine;molecular hydrogen is sourced from PubChem (CID 143419212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).