1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine

C16H22ClN3 — CID 104629221

IUPAC1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
SMILESCCCC(NCCc1ccn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3/c1-3-4-16(13-5-7-14(17)8-6-13)18-11-9-15-10-12-20(2)19-15/h5-8,10,12,16,18H,3-4,9,11H2,1-2H3
InChIKeyHCRIIPPEPOZMNE-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.75
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine

1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine (PubChem CID 104629221) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
PubChem CID104629221
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
SMILESCCCC(NCCc1ccn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3/c1-3-4-16(13-5-7-14(17)8-6-13)18-11-9-15-10-12-20(2)19-15/h5-8,10,12,16,18H,3-4,9,11H2,1-2H3
InChIKeyHCRIIPPEPOZMNE-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 80680678
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
1-(4-chlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 43200651
1-(3-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 104626269
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethyl)butan-1-amine
CID 63454308
N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
CID 43102215
1-(1-methylpyrazol-3-yl)-N-propylheptan-4-amine
CID 82870874
N-[1-(3-chloro-4-methylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 105025227
N-[2-(1-methylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 105025379
1-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]butan-1-amine
CID 63454919
4-methyl-1-(1-methylpyrazol-3-yl)-N-propylpentan-3-amine
CID 82870384
N-ethyl-1-(1-methylpyrazol-3-yl)heptan-4-amine
CID 82870752

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine (CID 104629221) is 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine is CCCC(NCCc1ccn(C)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine?
The InChIKey is HCRIIPPEPOZMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-3-4-16(13-5-7-14(17)8-6-13)18-11-9-15-10-12-20(2)19-15/h5-8,10,12,16,18H,3-4,9,11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine?
1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 104629221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).