N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C22H28ClN3 — CID 24950183

IUPACN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C22H28ClN3/c23-18-1-2-19-20(3-4-25-21(19)10-18)26-6-5-24-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-4,10,15-17,24H,5-9,11-14H2,(H,25,26)
InChIKeyXROLUQWWPXRCJD-UHFFFAOYSA-N
MW369.94 g/mol
LogP5.11
Rot. Bonds6

About N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 24950183) has the molecular formula C22H28ClN3 and a molecular weight of 369.94 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID24950183
Molecular FormulaC22H28ClN3
Molecular Weight369.94 g/mol
Exact Mass369.20
IUPAC NameN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C22H28ClN3/c23-18-1-2-19-20(3-4-25-21(19)10-18)26-6-5-24-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-4,10,15-17,24H,5-9,11-14H2,(H,25,26)
InChIKeyXROLUQWWPXRCJD-UHFFFAOYSA-N
XLogP5.11
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.94
LogP ≤ 55.11
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-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 24950183) is N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is Clc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1.
What is the InChIKey of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is XROLUQWWPXRCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3/c23-18-1-2-19-20(3-4-25-21(19)10-18)26-6-5-24-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-4,10,15-17,24H,5-9,11-14H2,(H,25,26).
What are the key properties of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 369.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 24950183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).