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

C20H27ClN4 — CID 135314383

IUPACN'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESNCCCCN(Cc1cc(Cl)ccn1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C20H27ClN4/c21-18-7-9-23-20(12-18)15-25(10-4-3-8-22)14-19-11-16-5-1-2-6-17(16)13-24-19/h1-2,5-7,9,12,19,24H,3-4,8,10-11,13-15,22H2/t19-/m1/s1
InChIKeyJQOSTHWRSSVYQA-LJQANCHMSA-N
MW358.92 g/mol
LogP2.99
Rot. Bonds8

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

N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135314383) has the molecular formula C20H27ClN4 and a molecular weight of 358.92 g/mol. Its IUPAC name is N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID135314383
Molecular FormulaC20H27ClN4
Molecular Weight358.92 g/mol
Exact Mass358.19
IUPAC NameN'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESNCCCCN(Cc1cc(Cl)ccn1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C20H27ClN4/c21-18-7-9-23-20(12-18)15-25(10-4-3-8-22)14-19-11-16-5-1-2-6-17(16)13-24-19/h1-2,5-7,9,12,19,24H,3-4,8,10-11,13-15,22H2/t19-/m1/s1
InChIKeyJQOSTHWRSSVYQA-LJQANCHMSA-N
XLogP2.99
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 52.99
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'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135314383) is N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is NCCCCN(Cc1cc(Cl)ccn1)C[C@H]1Cc2ccccc2CN1.
What is the InChIKey of N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is JQOSTHWRSSVYQA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27ClN4/c21-18-7-9-23-20(12-18)15-25(10-4-3-8-22)14-19-11-16-5-1-2-6-17(16)13-24-19/h1-2,5-7,9,12,19,24H,3-4,8,10-11,13-15,22H2/t19-/m1/s1.
What are the key properties of N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 358.92 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-2-pyridinyl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135314383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).