N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C21H30N4 — CID 53321039

IUPACN'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCc1cnc(CN(CCCCN)C2CCCc3cccnc32)c(C)c1
InChIInChI=1S/C21H30N4/c1-16-13-17(2)19(24-14-16)15-25(12-4-3-10-22)20-9-5-7-18-8-6-11-23-21(18)20/h6,8,11,13-14,20H,3-5,7,9-10,12,15,22H2,1-2H3
InChIKeyRWOKPEBGBZGDQJ-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.71
Rot. Bonds7

About N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 53321039) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID53321039
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC NameN'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESCc1cnc(CN(CCCCN)C2CCCc3cccnc32)c(C)c1
InChIInChI=1S/C21H30N4/c1-16-13-17(2)19(24-14-16)15-25(12-4-3-10-22)20-9-5-7-18-8-6-11-23-21(18)20/h6,8,11,13-14,20H,3-5,7,9-10,12,15,22H2,1-2H3
InChIKeyRWOKPEBGBZGDQJ-UHFFFAOYSA-N
XLogP3.71
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 53321039) is N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is Cc1cnc(CN(CCCCN)C2CCCc3cccnc32)c(C)c1.
What is the InChIKey of N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is RWOKPEBGBZGDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-16-13-17(2)19(24-14-16)15-25(12-4-3-10-22)20-9-5-7-18-8-6-11-23-21(18)20/h6,8,11,13-14,20H,3-5,7,9-10,12,15,22H2,1-2H3.
What are the key properties of N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 338.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 53321039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).