N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine

C20H20Cl3N3 — CID 68634794

IUPACN-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESClCCN(CCCl)c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H20Cl3N3/c21-8-11-26(12-9-22)17-4-1-15(2-5-17)14-25-19-7-10-24-20-13-16(23)3-6-18(19)20/h1-7,10,13H,8-9,11-12,14H2,(H,24,25)
InChIKeySELBZSKRENCCGL-UHFFFAOYSA-N
MW408.76 g/mol
LogP5.78
Rot. Bonds8

About N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine

N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine (PubChem CID 68634794) has the molecular formula C20H20Cl3N3 and a molecular weight of 408.76 g/mol. Its IUPAC name is N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
PubChem CID68634794
Molecular FormulaC20H20Cl3N3
Molecular Weight408.76 g/mol
Exact Mass407.07
IUPAC NameN-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESClCCN(CCCl)c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H20Cl3N3/c21-8-11-26(12-9-22)17-4-1-15(2-5-17)14-25-19-7-10-24-20-13-16(23)3-6-18(19)20/h1-7,10,13H,8-9,11-12,14H2,(H,24,25)
InChIKeySELBZSKRENCCGL-UHFFFAOYSA-N
XLogP5.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493
CID 10433026
CID 10433026
N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 18933497
4-N-(7-chloroquinolin-4-yl)-1-N-[[4-(diethylamino)phenyl]methyl]cyclohexane-1,4-diamine;trihydrochloride
CID 70199593
7-chloro-N-[[4-[1-(methylamino)-2-phenylethyl]phenyl]methyl]quinolin-4-amine
CID 68618100
N-[[3-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloroquinolin-4-amine
CID 44819633
7-chloro-N-[[3-[2-[4-(dimethylamino)phenyl]-1-(methylamino)ethyl]phenyl]methyl]quinolin-4-amine
CID 90990335
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
4-N-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methyl]-2-N,2-N-diethylpyrimidine-2,4-diamine
CID 71737092
methyl 5-[[(7-chloroquinolin-4-yl)amino]methyl]-2-methoxybenzoate
CID 9112911

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine (CID 68634794) is N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine is ClCCN(CCCl)c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine?
The InChIKey is SELBZSKRENCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3/c21-8-11-26(12-9-22)17-4-1-15(2-5-17)14-25-19-7-10-24-20-13-16(23)3-6-18(19)20/h1-7,10,13H,8-9,11-12,14H2,(H,24,25).
What are the key properties of N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine?
N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine has a molecular weight of 408.76 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 68634794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).