6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine

C18H17BrClN3O2 — CID 157171651

IUPAC6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine
SMILESCOc1ccc(Cc2c(N)c(Cl)nc3ccc(Br)c(N)c23)c(OC)c1
InChIInChI=1S/C18H17BrClN3O2/c1-24-10-4-3-9(14(8-10)25-2)7-11-15-13(23-18(20)16(11)21)6-5-12(19)17(15)22/h3-6,8H,7,21-22H2,1-2H3
InChIKeyANNNYQLREDYJQA-UHFFFAOYSA-N
MW422.71 g/mol
LogP4.42
Rot. Bonds4

About 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine

6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine (PubChem CID 157171651) has the molecular formula C18H17BrClN3O2 and a molecular weight of 422.71 g/mol. Its IUPAC name is 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine.

Molecular Properties

Compound Name6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine
PubChem CID157171651
Molecular FormulaC18H17BrClN3O2
Molecular Weight422.71 g/mol
Exact Mass421.02
IUPAC Name6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine
SMILESCOc1ccc(Cc2c(N)c(Cl)nc3ccc(Br)c(N)c23)c(OC)c1
InChIInChI=1S/C18H17BrClN3O2/c1-24-10-4-3-9(14(8-10)25-2)7-11-15-13(23-18(20)16(11)21)6-5-12(19)17(15)22/h3-6,8H,7,21-22H2,1-2H3
InChIKeyANNNYQLREDYJQA-UHFFFAOYSA-N
XLogP4.42
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207
1-[(2,4-dimethoxyphenyl)methyl]-8-methylbenzo[f][1,7]naphthyridine-2,5-diamine
CID 67003932
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
1-[(2-bromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)hydrazine
CID 11416437
[2-[(2,4-dimethoxyphenyl)methyl]-1-methylimidazol-4-yl]methanamine
CID 95467379
3-[(2-bromo-4-methoxyphenoxy)methyl]-2,6-dichloropyridine
CID 106994652
[3,4-bis[(2,4-dimethoxyphenyl)methyl]-2,7-naphthyridin-1-yl]hydrazine
CID 174999834
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
5-bromo-4-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3,4-diamine
CID 103518137
2,4-dimethoxy-1-[(3-methoxyphenyl)methyl]benzene
CID 173405518

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine?
The IUPAC name of 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine (CID 157171651) is 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine.
What is the SMILES notation for 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine?
The canonical SMILES for 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine is COc1ccc(Cc2c(N)c(Cl)nc3ccc(Br)c(N)c23)c(OC)c1.
What is the InChIKey of 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine?
The InChIKey is ANNNYQLREDYJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O2/c1-24-10-4-3-9(14(8-10)25-2)7-11-15-13(23-18(20)16(11)21)6-5-12(19)17(15)22/h3-6,8H,7,21-22H2,1-2H3.
What are the key properties of 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine?
6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine has a molecular weight of 422.71 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-4-[(2,4-dimethoxyphenyl)methyl]quinoline-3,5-diamine is sourced from PubChem (CID 157171651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).