N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine

C17H18ClN3S — CID 155513408

IUPACN'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCc3cccs3)ccnc2c1
InChIInChI=1S/C17H18ClN3S/c18-13-4-5-15-16(6-9-21-17(15)11-13)20-8-2-7-19-12-14-3-1-10-22-14/h1,3-6,9-11,19H,2,7-8,12H2,(H,20,21)
InChIKeyCGBWRDKLQRLMOT-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.54
Rot. Bonds7

About N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine

N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155513408) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
PubChem CID155513408
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCc3cccs3)ccnc2c1
InChIInChI=1S/C17H18ClN3S/c18-13-4-5-15-16(6-9-21-17(15)11-13)20-8-2-7-19-12-14-3-1-10-22-14/h1,3-6,9-11,19H,2,7-8,12H2,(H,20,21)
InChIKeyCGBWRDKLQRLMOT-UHFFFAOYSA-N
XLogP4.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
CID 14522863
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-[(4-chloro-3-pyridinyl)methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine
CID 71761856
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
CID 118728615
N-butyl-7-chloroquinolin-4-amine
CID 10037042
4-bromo-3-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]phenol
CID 162444660
N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 118729706
CID 10553106
CID 10553106
7-chloro-N-(1-thiophen-2-ylpropan-2-yl)quinolin-4-amine
CID 63541053
N-(7-chloroquinolin-4-yl)-N'-(1,5-naphthyridin-4-yl)butane-1,4-diamine
CID 155559378
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155513408) is N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine is Clc1ccc2c(NCCCNCc3cccs3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is CGBWRDKLQRLMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c18-13-4-5-15-16(6-9-21-17(15)11-13)20-8-2-7-19-12-14-3-1-10-22-14/h1,3-6,9-11,19H,2,7-8,12H2,(H,20,21).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine?
N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 331.87 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).