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

C24H30N4 — CID 135313789

IUPACN'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESNCCCCN(Cc1ccc2ccccc2n1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C24H30N4/c25-13-5-6-14-28(17-22-12-11-19-7-3-4-10-24(19)27-22)18-23-15-20-8-1-2-9-21(20)16-26-23/h1-4,7-12,23,26H,5-6,13-18,25H2/t23-/m1/s1
InChIKeyMESBLDGGOJIGJO-HSZRJFAPSA-N
MW374.53 g/mol
LogP3.49
Rot. Bonds8

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

N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135313789) has the molecular formula C24H30N4 and a molecular weight of 374.53 g/mol. Its IUPAC name is N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID135313789
Molecular FormulaC24H30N4
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC NameN'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESNCCCCN(Cc1ccc2ccccc2n1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C24H30N4/c25-13-5-6-14-28(17-22-12-11-19-7-3-4-10-24(19)27-22)18-23-15-20-8-1-2-9-21(20)16-26-23/h1-4,7-12,23,26H,5-6,13-18,25H2/t23-/m1/s1
InChIKeyMESBLDGGOJIGJO-HSZRJFAPSA-N
XLogP3.49
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.49
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'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135313789) is N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is NCCCCN(Cc1ccc2ccccc2n1)C[C@H]1Cc2ccccc2CN1.
What is the InChIKey of N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is MESBLDGGOJIGJO-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30N4/c25-13-5-6-14-28(17-22-12-11-19-7-3-4-10-24(19)27-22)18-23-15-20-8-1-2-9-21(20)16-26-23/h1-4,7-12,23,26H,5-6,13-18,25H2/t23-/m1/s1.
What are the key properties of N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 374.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(quinolin-2-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135313789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).