2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine

C21H25N3 — CID 167949908

IUPAC2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine
SMILESCc1cnc2ccccc2c1NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H25N3/c1-16-13-22-20-12-8-7-11-19(20)21(16)23-14-17(2)24(3)15-18-9-5-4-6-10-18/h4-13,17H,14-15H2,1-3H3,(H,22,23)
InChIKeyLCAASQGJXKFMEZ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.48
Rot. Bonds6

About 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine

2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine (PubChem CID 167949908) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine
PubChem CID167949908
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine
SMILESCc1cnc2ccccc2c1NCC(C)N(C)Cc1ccccc1
InChIInChI=1S/C21H25N3/c1-16-13-22-20-12-8-7-11-19(20)21(16)23-14-17(2)24(3)15-18-9-5-4-6-10-18/h4-13,17H,14-15H2,1-3H3,(H,22,23)
InChIKeyLCAASQGJXKFMEZ-UHFFFAOYSA-N
XLogP4.48
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine?
The IUPAC name of 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine (CID 167949908) is 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine is Cc1cnc2ccccc2c1NCC(C)N(C)Cc1ccccc1.
What is the InChIKey of 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine?
The InChIKey is LCAASQGJXKFMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-16-13-22-20-12-8-7-11-19(20)21(16)23-14-17(2)24(3)15-18-9-5-4-6-10-18/h4-13,17H,14-15H2,1-3H3,(H,22,23).
What are the key properties of 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine?
2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine has a molecular weight of 319.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-methyl-1-N-(3-methylquinolin-4-yl)propane-1,2-diamine is sourced from PubChem (CID 167949908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).