N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine

C16H27N3 — CID 106657176

IUPACN-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cn(C)nc1C
InChIInChI=1S/C16H27N3/c1-4-11-17-16(14-9-7-5-6-8-10-14)15-12-19(3)18-13(15)2/h9,12,16-17H,4-8,10-11H2,1-3H3
InChIKeyRASGRZCWTUICHG-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.66
Rot. Bonds5

About N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine

N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 106657176) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID106657176
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1cn(C)nc1C
InChIInChI=1S/C16H27N3/c1-4-11-17-16(14-9-7-5-6-8-10-14)15-12-19(3)18-13(15)2/h9,12,16-17H,4-8,10-11H2,1-3H3
InChIKeyRASGRZCWTUICHG-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.66
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
N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
N-[cyclohepten-1-yl-(1,3-diethylpyrazol-5-yl)methyl]propan-1-amine
CID 106657100
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
N-[cycloocten-1-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106656872
N-[[(1E)-cycloocten-1-yl]-(3-ethyl-4-pyridinyl)methyl]propan-1-amine
CID 106654247
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 106656418
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(2-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]propan-1-amine
CID 107982008

Frequently Asked Questions

What is the IUPAC name of N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (CID 106657176) is N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1cn(C)nc1C.
What is the InChIKey of N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is RASGRZCWTUICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-11-17-16(14-9-7-5-6-8-10-14)15-12-19(3)18-13(15)2/h9,12,16-17H,4-8,10-11H2,1-3H3.
What are the key properties of N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
N-[cyclohepten-1-yl-(1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.66, 5 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-dimethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).