1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride

C14H15ClF3N3O — CID 73424883

IUPAC1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.NCCCNc1c(C(=O)C(F)(F)F)cnc2ccccc12
InChIInChI=1S/C14H14F3N3O.ClH/c15-14(16,17)13(21)10-8-20-11-5-2-1-4-9(11)12(10)19-7-3-6-18;/h1-2,4-5,8H,3,6-7,18H2,(H,19,20);1H
InChIKeyQEFMXPIISOAAJW-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride

1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride (PubChem CID 73424883) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
PubChem CID73424883
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.NCCCNc1c(C(=O)C(F)(F)F)cnc2ccccc12
InChIInChI=1S/C14H14F3N3O.ClH/c15-14(16,17)13(21)10-8-20-11-5-2-1-4-9(11)12(10)19-7-3-6-18;/h1-2,4-5,8H,3,6-7,18H2,(H,19,20);1H
InChIKeyQEFMXPIISOAAJW-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride with MolForge

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Related Compounds

4-(6-hydroxyhexylamino)quinoline-3-carboxylic acid
CID 107853405
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793
4-[3-(cyclopropylamino)propylamino]quinoline-3-carboxylic acid
CID 61404666
4-N-[4-[(3-aminoquinolin-4-yl)amino]butyl]quinoline-3,4-diamine
CID 149004364
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
CID 106292946
4-N-(2-aminoethyl)quinoline-3,4-diamine
CID 103963227
bis[4-(benzylamino)quinolin-3-yl]methanone
CID 154508571
4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
CID 43669673
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
CID 10345062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride (CID 73424883) is 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride is Cl.NCCCNc1c(C(=O)C(F)(F)F)cnc2ccccc12.
What is the InChIKey of 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
The InChIKey is QEFMXPIISOAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O.ClH/c15-14(16,17)13(21)10-8-20-11-5-2-1-4-9(11)12(10)19-7-3-6-18;/h1-2,4-5,8H,3,6-7,18H2,(H,19,20);1H.
What are the key properties of 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride?
1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride has a molecular weight of 333.74 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride is sourced from PubChem (CID 73424883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).