N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine

C26H20Cl2N4 — CID 18933497

IUPACN-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESNC(c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H20Cl2N4/c27-18-5-7-20-21(9-11-30-24(20)13-18)26(29)17-3-1-16(2-4-17)15-32-23-10-12-31-25-14-19(28)6-8-22(23)25/h1-14,26H,15,29H2,(H,31,32)
InChIKeyLTSCIGXJSFLYMD-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.75
Rot. Bonds5

About N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine

N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine (PubChem CID 18933497) has the molecular formula C26H20Cl2N4 and a molecular weight of 459.38 g/mol. Its IUPAC name is N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
PubChem CID18933497
Molecular FormulaC26H20Cl2N4
Molecular Weight459.38 g/mol
Exact Mass458.11
IUPAC NameN-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine
SMILESNC(c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H20Cl2N4/c27-18-5-7-20-21(9-11-30-24(20)13-18)26(29)17-3-1-16(2-4-17)15-32-23-10-12-31-25-14-19(28)6-8-22(23)25/h1-14,26H,15,29H2,(H,31,32)
InChIKeyLTSCIGXJSFLYMD-UHFFFAOYSA-N
XLogP6.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine (CID 18933497) is N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine is NC(c1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
The InChIKey is LTSCIGXJSFLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4/c27-18-5-7-20-21(9-11-30-24(20)13-18)26(29)17-3-1-16(2-4-17)15-32-23-10-12-31-25-14-19(28)6-8-22(23)25/h1-14,26H,15,29H2,(H,31,32).
What are the key properties of N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine?
N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine has a molecular weight of 459.38 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[amino-(7-chloroquinolin-4-yl)methyl]phenyl]methyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 18933497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).