N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine

C19H22N4 — CID 176618664

IUPACN'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine
SMILESc1ccc(CNCCCCNc2ccc3ccncc3c2)nc1
InChIInChI=1S/C19H22N4/c1-2-10-23-19(5-1)15-20-9-3-4-11-22-18-7-6-16-8-12-21-14-17(16)13-18/h1-2,5-8,10,12-14,20,22H,3-4,9,11,15H2
InChIKeyKXGABDMXYFIPBU-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.61
Rot. Bonds8

About N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine

N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine (PubChem CID 176618664) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine
PubChem CID176618664
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC NameN'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine
SMILESc1ccc(CNCCCCNc2ccc3ccncc3c2)nc1
InChIInChI=1S/C19H22N4/c1-2-10-23-19(5-1)15-20-9-3-4-11-22-18-7-6-16-8-12-21-14-17(16)13-18/h1-2,5-8,10,12-14,20,22H,3-4,9,11,15H2
InChIKeyKXGABDMXYFIPBU-UHFFFAOYSA-N
XLogP3.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.61
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

4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
CID 114293539
4,4,4-trifluoro-N-(pyridin-2-ylmethyl)butan-1-amine
CID 79039082
N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine
CID 54215186
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
2-(3,5-difluorophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 62317287
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031

Frequently Asked Questions

What is the IUPAC name of N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine (CID 176618664) is N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine is c1ccc(CNCCCCNc2ccc3ccncc3c2)nc1.
What is the InChIKey of N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine?
The InChIKey is KXGABDMXYFIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-2-10-23-19(5-1)15-20-9-3-4-11-22-18-7-6-16-8-12-21-14-17(16)13-18/h1-2,5-8,10,12-14,20,22H,3-4,9,11,15H2.
What are the key properties of N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine?
N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine has a molecular weight of 306.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-isoquinolin-7-yl-N-(pyridin-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 176618664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).