N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine

C18H31N3 — CID 106657100

IUPACN-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cc(CC)nn1CC
InChIInChI=1S/C18H31N3/c1-4-13-19-18(15-11-9-7-8-10-12-15)17-14-16(5-2)20-21(17)6-3/h11,14,18-19H,4-10,12-13H2,1-3H3
InChIKeyDGOZMFHGNXHXSX-UHFFFAOYSA-N
MW289.47 g/mol
LogP4.40
Rot. Bonds7

About N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine

N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine (PubChem CID 106657100) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
PubChem CID106657100
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cc(CC)nn1CC
InChIInChI=1S/C18H31N3/c1-4-13-19-18(15-11-9-7-8-10-12-15)17-14-16(5-2)20-21(17)6-3/h11,14,18-19H,4-10,12-13H2,1-3H3
InChIKeyDGOZMFHGNXHXSX-UHFFFAOYSA-N
XLogP4.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohepten-1-yl-(3-ethyl-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106657172
[(1E)-cycloocten-1-yl]-(1,3-diethylpyrazol-5-yl)methanol
CID 106657733
N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 106657176
N-[cyclohexyl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
CID 105079721
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[2-cyclohexyl-1-(1,3-diethylpyrazol-5-yl)ethyl]propan-1-amine
CID 105135714
N-[(1,3-diethylpyrazol-5-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 105109029
N-[(1,3-diethylpyrazol-5-yl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 105149786
N-[[(1E)-cycloocten-1-yl]-(3-ethyl-4-pyridinyl)methyl]propan-1-amine
CID 106654247
N-[cyclopropyl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
CID 105157194
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(1,3-diethylpyrazol-5-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102842163

Frequently Asked Questions

What is the IUPAC name of N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine (CID 106657100) is N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1cc(CC)nn1CC.
What is the InChIKey of N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine?
The InChIKey is DGOZMFHGNXHXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-13-19-18(15-11-9-7-8-10-12-15)17-14-16(5-2)20-21(17)6-3/h11,14,18-19H,4-10,12-13H2,1-3H3.
What are the key properties of N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine?
N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106657100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).