N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride

C36H37ClN4O — CID 90680016

IUPACN-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C36H36N4O.ClH/c1(3-13-24-37-31-23-25-38-30-18-8-5-15-27(30)31)2-4-14-26-41-35-22-12-11-21-34(35)40-36-28-16-6-9-19-32(28)39-33-20-10-7-17-29(33)36;/h5-12,15-23,25H,1-4,13-14,24,26H2,(H,37,38)(H,39,40);1H
InChIKeySFJVDZQJXINBBA-UHFFFAOYSA-N
MW577.17 g/mol
LogP9.93
Rot. Bonds13

About N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride

N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride (PubChem CID 90680016) has the molecular formula C36H37ClN4O and a molecular weight of 577.17 g/mol. Its IUPAC name is N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride
PubChem CID90680016
Molecular FormulaC36H37ClN4O
Molecular Weight577.17 g/mol
Exact Mass576.27
IUPAC NameN-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride
SMILESCl.c1ccc(OCCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C36H36N4O.ClH/c1(3-13-24-37-31-23-25-38-30-18-8-5-15-27(30)31)2-4-14-26-41-35-22-12-11-21-34(35)40-36-28-16-6-9-19-32(28)39-33-20-10-7-17-29(33)36;/h5-12,15-23,25H,1-4,13-14,24,26H2,(H,37,38)(H,39,40);1H
InChIKeySFJVDZQJXINBBA-UHFFFAOYSA-N
XLogP9.93
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
6-{5-[(2S)-2-amino-3-(quinolin-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 23647000
[3-(1H-Indol-3-yl)-propyl]-[2-(quinolin-8-yloxy)-ethyl]-amine
CID 9906183
N-(4-(3-(piperidin-1-yl)propoxy)phenethyl)-5,6,7,8-tetrahydroacridin-9-amine
CID 11004759
Kryptofix 5
CID 93310
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
{3-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-propyl}-quinolin-4-yl-amine; Oxalic acid
CID 10949464
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine
CID 122193711
N,N'-bis(3-methoxyacridin-9-yl)hexane-1,6-diamine
CID 319095
3-(1H-indol-3-yl)-N-((4-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)propan-1-amine
CID 9865576
N-((4-benzyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)-3-(1H-indol-3-yl)propan-1-amine
CID 9909555

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride (CID 90680016) is N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride is Cl.c1ccc(OCCCCCCCCNc2ccnc3ccccc23)c(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride?
The InChIKey is SFJVDZQJXINBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O.ClH/c1(3-13-24-37-31-23-25-38-30-18-8-5-15-27(30)31)2-4-14-26-41-35-22-12-11-21-34(35)40-36-28-16-6-9-19-32(28)39-33-20-10-7-17-29(33)36;/h5-12,15-23,25H,1-4,13-14,24,26H2,(H,37,38)(H,39,40);1H.
What are the key properties of N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride?
N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride has a molecular weight of 577.17 g/mol, XLogP of 9.93, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(quinolin-4-ylamino)octoxy]phenyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 90680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).