N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride

C26H30Cl3N3O — CID 131880714

IUPACN-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCC(CCN(C)C)c3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C26H28ClN3O.2ClH/c1-30(2)14-13-19(18-7-5-4-6-8-18)17-28-26-22-11-9-20(27)15-25(22)29-24-12-10-21(31-3)16-23(24)26;;/h4-12,15-16,19H,13-14,17H2,1-3H3,(H,28,29);2*1H
InChIKeyRZBYINMNRCIKBV-UHFFFAOYSA-N
MW506.91 g/mol
LogP7.04
Rot. Bonds8

About N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride

N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride (PubChem CID 131880714) has the molecular formula C26H30Cl3N3O and a molecular weight of 506.91 g/mol. Its IUPAC name is N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound NameN-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride
PubChem CID131880714
Molecular FormulaC26H30Cl3N3O
Molecular Weight506.91 g/mol
Exact Mass505.15
IUPAC NameN-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCC(CCN(C)C)c3ccccc3)c2c1.Cl.Cl
InChIInChI=1S/C26H28ClN3O.2ClH/c1-30(2)14-13-19(18-7-5-4-6-8-18)17-28-26-22-11-9-20(27)15-25(22)29-24-12-10-21(31-3)16-23(24)26;;/h4-12,15-16,19H,13-14,17H2,1-3H3,(H,28,29);2*1H
InChIKeyRZBYINMNRCIKBV-UHFFFAOYSA-N
XLogP7.04
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 76971372
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrate;dihydrochloride
CID 6604502
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
N-(7-chloro-3-methylquinolin-4-yl)-N',N'-diethyl-2-(4-methoxyphenyl)butane-1,4-diamine
CID 3786392
5-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-dipropylhexane-1,5-diamine;hydrochloride
CID 44531335

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride?
The IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride (CID 131880714) is N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride.
What is the SMILES notation for N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride?
The canonical SMILES for N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride is COc1ccc2nc3cc(Cl)ccc3c(NCC(CCN(C)C)c3ccccc3)c2c1.Cl.Cl.
What is the InChIKey of N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride?
The InChIKey is RZBYINMNRCIKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O.2ClH/c1-30(2)14-13-19(18-7-5-4-6-8-18)17-28-26-22-11-9-20(27)15-25(22)29-24-12-10-21(31-3)16-23(24)26;;/h4-12,15-16,19H,13-14,17H2,1-3H3,(H,28,29);2*1H.
What are the key properties of N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride?
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride has a molecular weight of 506.91 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-dimethyl-2-phenylbutane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 131880714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).