3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine

C31H31ClN4 — CID 90736287

IUPAC3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2c3ccccc3nc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H31ClN4/c1-35(2)26-14-11-22(12-15-26)20-36(3)21-24-8-6-7-23(17-24)19-33-31-27-9-4-5-10-29(27)34-30-18-25(32)13-16-28(30)31/h4-18H,19-21H2,1-3H3,(H,33,34)
InChIKeyXDXZGSLORVVFDZ-UHFFFAOYSA-N
MW495.07 g/mol
LogP7.35
Rot. Bonds8

About 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine

3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine (PubChem CID 90736287) has the molecular formula C31H31ClN4 and a molecular weight of 495.07 g/mol. Its IUPAC name is 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine.

Molecular Properties

Compound Name3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine
PubChem CID90736287
Molecular FormulaC31H31ClN4
Molecular Weight495.07 g/mol
Exact Mass494.22
IUPAC Name3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine
SMILESCN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2c3ccccc3nc3cc(Cl)ccc23)c1
InChIInChI=1S/C31H31ClN4/c1-35(2)26-14-11-22(12-15-26)20-36(3)21-24-8-6-7-23(17-24)19-33-31-27-9-4-5-10-29(27)34-30-18-25(32)13-16-28(30)31/h4-18H,19-21H2,1-3H3,(H,33,34)
InChIKeyXDXZGSLORVVFDZ-UHFFFAOYSA-N
XLogP7.35
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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

N-[[3-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 44819633
1-N-(2-chloroacridin-9-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 177371668
1-[3-[[(3-chlorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 62431544
7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
CID 90990335
3-[benzyl(methyl)amino]-N-[(3-chlorophenyl)methyl]propanamide
CID 118607410
N'-(3-chloroacridin-9-yl)-N-(2-chlorobutyl)propane-1,3-diamine
CID 142560464
7-chloro-2-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135811769
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
N-[[3-[[benzyl(methyl)amino]methyl]phenyl]methyl]formamide
CID 53231447
3-chloro-6-methylphenanthridine
CID 22482295
1-benzyl-N-[[4-(dimethylamino)phenyl]methyl]benzimidazol-2-amine;dihydrochloride
CID 2870437
N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 4542426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine?
The IUPAC name of 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine (CID 90736287) is 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine.
What is the SMILES notation for 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine?
The canonical SMILES for 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine is CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2c3ccccc3nc3cc(Cl)ccc23)c1.
What is the InChIKey of 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine?
The InChIKey is XDXZGSLORVVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4/c1-35(2)26-14-11-22(12-15-26)20-36(3)21-24-8-6-7-23(17-24)19-33-31-27-9-4-5-10-29(27)34-30-18-25(32)13-16-28(30)31/h4-18H,19-21H2,1-3H3,(H,33,34).
What are the key properties of 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine?
3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine has a molecular weight of 495.07 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]phenyl]methyl]acridin-9-amine is sourced from PubChem (CID 90736287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).