N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C23H30ClN3 — CID 24950016

IUPACN-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C23H30ClN3/c24-19-1-2-20-21(3-5-26-22(20)12-19)27-8-7-25-6-4-23-13-16-9-17(14-23)11-18(10-16)15-23/h1-3,5,12,16-18,25H,4,6-11,13-15H2,(H,26,27)
InChIKeyDSKRTOQMVNFNKL-UHFFFAOYSA-N
MW383.97 g/mol
LogP5.50
Rot. Bonds7

About N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 24950016) has the molecular formula C23H30ClN3 and a molecular weight of 383.97 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID24950016
Molecular FormulaC23H30ClN3
Molecular Weight383.97 g/mol
Exact Mass383.21
IUPAC NameN-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C23H30ClN3/c24-19-1-2-20-21(3-5-26-22(20)12-19)27-8-7-25-6-4-23-13-16-9-17(14-23)11-18(10-16)15-23/h1-3,5,12,16-18,25H,4,6-11,13-15H2,(H,26,27)
InChIKeyDSKRTOQMVNFNKL-UHFFFAOYSA-N
XLogP5.50
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.97
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 24950016) is N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is Clc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is DSKRTOQMVNFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3/c24-19-1-2-20-21(3-5-26-22(20)12-19)27-8-7-25-6-4-23-13-16-9-17(14-23)11-18(10-16)15-23/h1-3,5,12,16-18,25H,4,6-11,13-15H2,(H,26,27).
What are the key properties of N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 383.97 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 24950016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).