N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine

C23H30ClN3 — CID 24950184

IUPACN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C23H30ClN3/c24-19-2-3-20-21(4-7-27-22(20)11-19)26-6-1-5-25-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-4,7,11,16-18,25H,1,5-6,8-10,12-15H2,(H,26,27)
InChIKeyJPSMOGYAVYUWKI-UHFFFAOYSA-N
MW383.97 g/mol
LogP5.50
Rot. Bonds7

About N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine

N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine (PubChem CID 24950184) has the molecular formula C23H30ClN3 and a molecular weight of 383.97 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine
PubChem CID24950184
Molecular FormulaC23H30ClN3
Molecular Weight383.97 g/mol
Exact Mass383.21
IUPAC NameN-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIInChI=1S/C23H30ClN3/c24-19-2-3-20-21(4-7-27-22(20)11-19)26-6-1-5-25-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-4,7,11,16-18,25H,1,5-6,8-10,12-15H2,(H,26,27)
InChIKeyJPSMOGYAVYUWKI-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-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine (CID 24950184) is N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine is Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1.
What is the InChIKey of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine?
The InChIKey is JPSMOGYAVYUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3/c24-19-2-3-20-21(4-7-27-22(20)11-19)26-6-1-5-25-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-4,7,11,16-18,25H,1,5-6,8-10,12-15H2,(H,26,27).
What are the key properties of N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine?
N-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-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-(1-adamantylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 24950184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).