8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine

C16H17ClN4 — CID 166205491

IUPAC8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine
SMILESClc1cccc2ccc(NCCCCc3cn[nH]c3)nc12
InChIInChI=1S/C16H17ClN4/c17-14-6-3-5-13-7-8-15(21-16(13)14)18-9-2-1-4-12-10-19-20-11-12/h3,5-8,10-11H,1-2,4,9H2,(H,18,21)(H,19,20)
InChIKeyRRFPBIIMYCUPMT-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.05
Rot. Bonds6

About 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine

8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine (PubChem CID 166205491) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine
PubChem CID166205491
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine
SMILESClc1cccc2ccc(NCCCCc3cn[nH]c3)nc12
InChIInChI=1S/C16H17ClN4/c17-14-6-3-5-13-7-8-15(21-16(13)14)18-9-2-1-4-12-10-19-20-11-12/h3,5-8,10-11H,1-2,4,9H2,(H,18,21)(H,19,20)
InChIKeyRRFPBIIMYCUPMT-UHFFFAOYSA-N
XLogP4.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine (CID 166205491) is 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine is Clc1cccc2ccc(NCCCCc3cn[nH]c3)nc12.
What is the InChIKey of 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine?
The InChIKey is RRFPBIIMYCUPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-14-6-3-5-13-7-8-15(21-16(13)14)18-9-2-1-4-12-10-19-20-11-12/h3,5-8,10-11H,1-2,4,9H2,(H,18,21)(H,19,20).
What are the key properties of 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine?
8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine has a molecular weight of 300.79 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[4-(1H-pyrazol-4-yl)butyl]quinolin-2-amine is sourced from PubChem (CID 166205491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).