4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine

C27H31N3O — CID 10597854

IUPAC4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine
SMILESCCCCCCN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC
InChIInChI=1S/C27H31N3O/c1-4-5-6-11-18-30(2)25-17-16-20(19-26(25)31-3)28-27-21-12-7-9-14-23(21)29-24-15-10-8-13-22(24)27/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,28,29)
InChIKeyVIWDLOULPVYIDY-UHFFFAOYSA-N
MW413.57 g/mol
LogP7.16
Rot. Bonds9

About 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine

4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine (PubChem CID 10597854) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine
PubChem CID10597854
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine
SMILESCCCCCCN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC
InChIInChI=1S/C27H31N3O/c1-4-5-6-11-18-30(2)25-17-16-20(19-26(25)31-3)28-27-21-12-7-9-14-23(21)29-24-15-10-8-13-22(24)27/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,28,29)
InChIKeyVIWDLOULPVYIDY-UHFFFAOYSA-N
XLogP7.16
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Amsacrine
CID 2179
Amsacrine Hydrochloride
CID 148673
6-Methoxy-1,2,3,4-tetrahydroacridin-9-amine
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9-Acridinamine, 1,2,3,4-tetrahydro-N-heptyl-6-methoxy-
CID 3075611
1-Acridinol, 1,2,3,4-tetrahydro-9-(((2-methoxyphenyl)methyl)amino)-
CID 3025616
Acridine, 9-(p-anisidino)-
CID 43640
1-Acridinol, 1,2,3,4-tetrahydro-9-(((3-methoxyphenyl)methyl)amino)-
CID 3025617
1-Acridinol, 1,2,3,4-tetrahydro-9-(((4-methoxyphenyl)methyl)amino)-
CID 3025618
1-Acridinol, 1,2,3,4-tetrahydro-9-((3-phenoxypropyl)amino)-
CID 3025629
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
2-(4-methoxyphenyl)-N-(3-(piperidin-1-yl)propyl)quinolin-4-amine
CID 73050850
6-methoxy-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 1070294

Frequently Asked Questions

What is the IUPAC name of 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine (CID 10597854) is 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine is CCCCCCN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC.
What is the InChIKey of 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine?
The InChIKey is VIWDLOULPVYIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-4-5-6-11-18-30(2)25-17-16-20(19-26(25)31-3)28-27-21-12-7-9-14-23(21)29-24-15-10-8-13-22(24)27/h7-10,12-17,19H,4-6,11,18H2,1-3H3,(H,28,29).
What are the key properties of 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine?
4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine has a molecular weight of 413.57 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-acridin-9-yl-1-N-hexyl-2-methoxy-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 10597854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).