N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

C16H17ClN4 — CID 71969737

IUPACN-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESClc1ccc(CNCCCn2cccn2)c2ncccc12
InChIInChI=1S/C16H17ClN4/c17-15-6-5-13(16-14(15)4-1-8-19-16)12-18-7-2-10-21-11-3-9-20-21/h1,3-6,8-9,11,18H,2,7,10,12H2
InChIKeyXXJHUBDBPLNKIZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.26
Rot. Bonds6

About N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 71969737) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID71969737
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESClc1ccc(CNCCCn2cccn2)c2ncccc12
InChIInChI=1S/C16H17ClN4/c17-15-6-5-13(16-14(15)4-1-8-19-16)12-18-7-2-10-21-11-3-9-20-21/h1,3-6,8-9,11,18H,2,7,10,12H2
InChIKeyXXJHUBDBPLNKIZ-UHFFFAOYSA-N
XLogP3.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloroquinolin-8-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 115697270
N-[(5-chloroquinolin-8-yl)methyl]-3-ethylsulfonylpropan-1-amine;dihydrochloride
CID 154864755
N-[(5-chloroquinolin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115697579
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
CID 112686473
N-[(5-chloroquinolin-8-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702813
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268
2-[(5-chloroquinolin-8-yl)methylamino]-N-ethylacetamide
CID 112699417
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
CID 112617841
2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 112688364
N-(isoquinolin-4-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115748244

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 71969737) is N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is Clc1ccc(CNCCCn2cccn2)c2ncccc12.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is XXJHUBDBPLNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-15-6-5-13(16-14(15)4-1-8-19-16)12-18-7-2-10-21-11-3-9-20-21/h1,3-6,8-9,11,18H,2,7,10,12H2.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 300.79 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 71969737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).