N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

C21H30N4 — CID 135313758

IUPACN'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H30N4/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/h2-3,6-9,11,20,24H,4-5,10,12-16,22H2,1H3/t20-/m1/s1
InChIKeyUQUJESYESKGUPP-HXUWFJFHSA-N
MW338.50 g/mol
LogP2.65
Rot. Bonds8

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135313758) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID135313758
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H30N4/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/h2-3,6-9,11,20,24H,4-5,10,12-16,22H2,1H3/t20-/m1/s1
InChIKeyUQUJESYESKGUPP-HXUWFJFHSA-N
XLogP2.65
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135313758) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1.
What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is UQUJESYESKGUPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30N4/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/h2-3,6-9,11,20,24H,4-5,10,12-16,22H2,1H3/t20-/m1/s1.
What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 338.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135313758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).