acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane

C18H30N4O — CID 154687824

IUPACacetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane
SMILESCC=O.CCC.CNc1cccc(-c2cnn(CCCN)c2)c1
InChIInChI=1S/C13H18N4.C3H8.C2H4O/c1-15-13-5-2-4-11(8-13)12-9-16-17(10-12)7-3-6-14;1-3-2;1-2-3/h2,4-5,8-10,15H,3,6-7,14H2,1H3;3H2,1-2H3;2H,1H3
InChIKeyHJZALRAXEIBMBN-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.56
Rot. Bonds5

About acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane

acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane (PubChem CID 154687824) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane.

Molecular Properties

Compound Nameacetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane
PubChem CID154687824
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Nameacetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane
SMILESCC=O.CCC.CNc1cccc(-c2cnn(CCCN)c2)c1
InChIInChI=1S/C13H18N4.C3H8.C2H4O/c1-15-13-5-2-4-11(8-13)12-9-16-17(10-12)7-3-6-14;1-3-2;1-2-3/h2,4-5,8-10,15H,3,6-7,14H2,1H3;3H2,1-2H3;2H,1H3
InChIKeyHJZALRAXEIBMBN-UHFFFAOYSA-N
XLogP3.56
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
CID 164608356
3-(4-phenylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 164608398
N-methyl-3-(1-methylpyrazol-4-yl)aniline
CID 106505763
4-amino-N-[3-(1-methylpyrazol-4-yl)phenyl]butanamide
CID 110479939
N-methylsulfanyl-3-(1-propylpyrazol-4-yl)aniline
CID 154687703
10-(4-phenylpyrazol-1-yl)decan-1-amine
CID 150162722
2-[4-(3-ethoxyphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164607150
3-[4-(furan-2-yl)pyrazol-1-yl]propan-1-amine
CID 121214021
acetaldehyde;N-methyl-3-(3-methylphenyl)aniline
CID 142087034
N-[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]acetamide
CID 154687718
methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
CID 63338020
1-(3-fluoropropyl)-4-(3-iodophenyl)pyrazole
CID 81110244

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane?
The IUPAC name of acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane (CID 154687824) is acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane.
What is the SMILES notation for acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane?
The canonical SMILES for acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane is CC=O.CCC.CNc1cccc(-c2cnn(CCCN)c2)c1.
What is the InChIKey of acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane?
The InChIKey is HJZALRAXEIBMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.C3H8.C2H4O/c1-15-13-5-2-4-11(8-13)12-9-16-17(10-12)7-3-6-14;1-3-2;1-2-3/h2,4-5,8-10,15H,3,6-7,14H2,1H3;3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane?
acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane has a molecular weight of 318.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane is sourced from PubChem (CID 154687824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).