2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol

C14H18ClN3S — CID 14522863

IUPAC2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
SMILESSCCNCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C14H18ClN3S/c15-11-2-3-12-13(4-7-18-14(12)10-11)17-6-1-5-16-8-9-19/h2-4,7,10,16,19H,1,5-6,8-9H2,(H,17,18)
InChIKeyRRDVPZZERLQDDH-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.21
Rot. Bonds7

About 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol

2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol (PubChem CID 14522863) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol.

Molecular Properties

Compound Name2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
PubChem CID14522863
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
SMILESSCCNCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C14H18ClN3S/c15-11-2-3-12-13(4-7-18-14(12)10-11)17-6-1-5-16-8-9-19/h2-4,7,10,16,19H,1,5-6,8-9H2,(H,17,18)
InChIKeyRRDVPZZERLQDDH-UHFFFAOYSA-N
XLogP3.21
TPSA36.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-[(4-chloro-3-pyridinyl)methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine
CID 71761856
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
CID 70870191
CID 70870191
N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155513408
4-bromo-3-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]phenol
CID 162444660
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol?
The IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol (CID 14522863) is 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol.
What is the SMILES notation for 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol?
The canonical SMILES for 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol is SCCNCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol?
The InChIKey is RRDVPZZERLQDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c15-11-2-3-12-13(4-7-18-14(12)10-11)17-6-1-5-16-8-9-19/h2-4,7,10,16,19H,1,5-6,8-9H2,(H,17,18).
What are the key properties of 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol?
2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol has a molecular weight of 295.84 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol is sourced from PubChem (CID 14522863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).