N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine

C21H26N4 — CID 11256122

IUPACN'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1cc2ccccc2cn1
InChIInChI=1S/C21H26N4/c1-17-7-6-11-23-21(17)16-25(12-5-4-10-22)15-20-13-18-8-2-3-9-19(18)14-24-20/h2-3,6-9,11,13-14H,4-5,10,12,15-16,22H2,1H3
InChIKeyULLSAIALUOKMDF-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.68
Rot. Bonds8

About N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine

N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 11256122) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
PubChem CID11256122
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC NameN'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1cc2ccccc2cn1
InChIInChI=1S/C21H26N4/c1-17-7-6-11-23-21(17)16-25(12-5-4-10-22)15-20-13-18-8-2-3-9-19(18)14-24-20/h2-3,6-9,11,13-14H,4-5,10,12,15-16,22H2,1H3
InChIKeyULLSAIALUOKMDF-UHFFFAOYSA-N
XLogP3.68
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.68
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'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine (CID 11256122) is N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)Cc1cc2ccccc2cn1.
What is the InChIKey of N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is ULLSAIALUOKMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-17-7-6-11-23-21(17)16-25(12-5-4-10-22)15-20-13-18-8-2-3-9-19(18)14-24-20/h2-3,6-9,11,13-14H,4-5,10,12,15-16,22H2,1H3.
What are the key properties of N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine?
N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 334.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(isoquinolin-3-ylmethyl)-N'-[(3-methyl-2-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 11256122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).