1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine

C22H26ClN3O2 — CID 57307838

IUPAC1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1
InChIInChI=1S/C22H26ClN3O2/c1-22(2,26-13-14-9-16(27-3)12-17(10-14)28-4)21(24)19-7-8-25-20-11-15(23)5-6-18(19)20/h5-12,21,26H,13,24H2,1-4H3
InChIKeyAPUHLBKBBCAYJI-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.47
Rot. Bonds7

About 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine

1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine (PubChem CID 57307838) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
PubChem CID57307838
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine
SMILESCOc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1
InChIInChI=1S/C22H26ClN3O2/c1-22(2,26-13-14-9-16(27-3)12-17(10-14)28-4)21(24)19-7-8-25-20-11-15(23)5-6-18(19)20/h5-12,21,26H,13,24H2,1-4H3
InChIKeyAPUHLBKBBCAYJI-UHFFFAOYSA-N
XLogP4.47
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine (CID 57307838) is 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine is COc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
The InChIKey is APUHLBKBBCAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-22(2,26-13-14-9-16(27-3)12-17(10-14)28-4)21(24)19-7-8-25-20-11-15(23)5-6-18(19)20/h5-12,21,26H,13,24H2,1-4H3.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine?
1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine has a molecular weight of 399.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 57307838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).