1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C21H18ClN3 — CID 177371668

IUPAC1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H18ClN3/c1-25(2)16-10-8-15(9-11-16)23-21-17-5-3-4-6-19(17)24-20-12-7-14(22)13-18(20)21/h3-13H,1-2H3,(H,23,24)
InChIKeyIXQPLVCAAGRTJC-UHFFFAOYSA-N
MW347.85 g/mol
LogP5.85
Rot. Bonds3

About 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 177371668) has the molecular formula C21H18ClN3 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID177371668
Molecular FormulaC21H18ClN3
Molecular Weight347.85 g/mol
Exact Mass347.12
IUPAC Name1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H18ClN3/c1-25(2)16-10-8-15(9-11-16)23-21-17-5-3-4-6-19(17)24-20-12-7-14(22)13-18(20)21/h3-13H,1-2H3,(H,23,24)
InChIKeyIXQPLVCAAGRTJC-UHFFFAOYSA-N
XLogP5.85
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.85
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[(2-chloroacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036798
sodium;9-chloroacridine;bis(N-(4-chlorophenyl)acridin-9-amine);hydroxide;hydrochloride
CID 160972351
6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid;hydrochloride
CID 20982489
N-(4-chlorophenyl)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-amine
CID 162677755
2-[4-[4-(dimethylamino)anilino]-2-methylquinolin-3-yl]acetic acid
CID 110435373
3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine
CID 90736287
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
CID 127037354
4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
CID 56666124
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 46186895
2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]quinoline-4-carboxamide
CID 4052341
N-(4-chlorophenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine;hydrochloride
CID 2790059
4-(acridin-9-ylamino)benzaldehyde
CID 125465000

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 177371668) is 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is IXQPLVCAAGRTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3/c1-25(2)16-10-8-15(9-11-16)23-21-17-5-3-4-6-19(17)24-20-12-7-14(22)13-18(20)21/h3-13H,1-2H3,(H,23,24).
What are the key properties of 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 347.85 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 177371668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).