N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine

C17H18ClN3 — CID 71594262

IUPACN'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCC3=CC=CC3)ccnc2c1
InChIInChI=1S/C17H18ClN3/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13/h1-3,5-8,11,19H,4,9-10,12H2,(H,20,21)
InChIKeySIZNGODGAOXUOG-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.78
Rot. Bonds6

About N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine (PubChem CID 71594262) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine
PubChem CID71594262
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCC3=CC=CC3)ccnc2c1
InChIInChI=1S/C17H18ClN3/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13/h1-3,5-8,11,19H,4,9-10,12H2,(H,20,21)
InChIKeySIZNGODGAOXUOG-UHFFFAOYSA-N
XLogP3.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
CID 66549609
CID 66549609
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-5-hydroxy-1-methylpyridin-4-one
CID 118707267
7-chloro-N-[2-[4-[cyclopenta-1,3-dien-1-ylmethyl(1H-pyrrol-2-ylmethyl)amino]piperidin-1-yl]ethyl]quinolin-4-amine
CID 58476775
7-chloro-N-[2-[2-[2-(pyridin-4-ylmethylamino)ethoxy]ethoxy]ethyl]quinolin-4-amine
CID 51041299
N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 118729706
CID 70870191
CID 70870191
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 118728629
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989

Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine (CID 71594262) is N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine is Clc1ccc2c(NCCNCC3=CC=CC3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine?
The InChIKey is SIZNGODGAOXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c18-14-5-6-15-16(7-8-20-17(15)11-14)21-10-9-19-12-13-3-1-2-4-13/h1-3,5-8,11,19H,4,9-10,12H2,(H,20,21).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine has a molecular weight of 299.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 71594262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).