N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine

C20H21Cl2N3O — CID 44533524

IUPACN-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine
SMILESCOc1cc(NCCCCNc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C20H21Cl2N3O/c1-26-19-13-20(25-18-7-3-2-6-15(18)19)24-11-5-4-10-23-14-8-9-16(21)17(22)12-14/h2-3,6-9,12-13,23H,4-5,10-11H2,1H3,(H,24,25)
InChIKeyCMSHGYKKCMGVNF-UHFFFAOYSA-N
MW390.31 g/mol
LogP5.85
Rot. Bonds8

About N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine

N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine (PubChem CID 44533524) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine
PubChem CID44533524
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC NameN-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine
SMILESCOc1cc(NCCCCNc2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C20H21Cl2N3O/c1-26-19-13-20(25-18-7-3-2-6-15(18)19)24-11-5-4-10-23-14-8-9-16(21)17(22)12-14/h2-3,6-9,12-13,23H,4-5,10-11H2,1H3,(H,24,25)
InChIKeyCMSHGYKKCMGVNF-UHFFFAOYSA-N
XLogP5.85
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
N-(3,3-diethoxypropyl)-4-methoxyquinolin-2-amine
CID 18353658
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
N'-(3,4-dichlorophenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54805981
[3-[(4-methoxyquinolin-2-yl)amino]-2-phenylpropyl]carbamic acid
CID 22640731
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
CID 159685194
3-chloro-N-heptyl-4-methoxyaniline
CID 43129175
3,4-dichloro-N-[(2-methylquinolin-4-yl)methyl]aniline
CID 79233028
1-(4-methoxyquinolin-2-yl)-3-phenylurea
CID 134098367
N'-[1-(1H-indol-2-yl)-2-phenylethyl]-N-(4-methoxyquinolin-2-yl)propane-1,3-diamine
CID 22640722
4-chloro-3-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 107268053
3,4-dichloro-N-(3-fluoropropyl)aniline
CID 81106053

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine?
The IUPAC name of N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine (CID 44533524) is N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine?
The canonical SMILES for N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine is COc1cc(NCCCCNc2ccc(Cl)c(Cl)c2)nc2ccccc12.
What is the InChIKey of N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine?
The InChIKey is CMSHGYKKCMGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-26-19-13-20(25-18-7-3-2-6-15(18)19)24-11-5-4-10-23-14-8-9-16(21)17(22)12-14/h2-3,6-9,12-13,23H,4-5,10-11H2,1H3,(H,24,25).
What are the key properties of N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine?
N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine has a molecular weight of 390.31 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine is sourced from PubChem (CID 44533524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).