N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

C19H27N5 — CID 51346852

IUPACN'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1ncccc1N)[C@H]1CCCc2cccnc21
InChIInChI=1S/C19H27N5/c20-10-1-2-13-24(14-17-16(21)8-5-11-22-17)18-9-3-6-15-7-4-12-23-19(15)18/h4-5,7-8,11-12,18H,1-3,6,9-10,13-14,20-21H2/t18-/m0/s1
InChIKeyMSZYGLCHDDNCLO-SFHVURJKSA-N
MW325.46 g/mol
LogP2.68
Rot. Bonds7

About N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine

N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (PubChem CID 51346852) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
PubChem CID51346852
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC NameN'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
SMILESNCCCCN(Cc1ncccc1N)[C@H]1CCCc2cccnc21
InChIInChI=1S/C19H27N5/c20-10-1-2-13-24(14-17-16(21)8-5-11-22-17)18-9-3-6-15-7-4-12-23-19(15)18/h4-5,7-8,11-12,18H,1-3,6,9-10,13-14,20-21H2/t18-/m0/s1
InChIKeyMSZYGLCHDDNCLO-SFHVURJKSA-N
XLogP2.68
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The IUPAC name of N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine (CID 51346852) is N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is NCCCCN(Cc1ncccc1N)[C@H]1CCCc2cccnc21.
What is the InChIKey of N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
The InChIKey is MSZYGLCHDDNCLO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N5/c20-10-1-2-13-24(14-17-16(21)8-5-11-22-17)18-9-3-6-15-7-4-12-23-19(15)18/h4-5,7-8,11-12,18H,1-3,6,9-10,13-14,20-21H2/t18-/m0/s1.
What are the key properties of N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine?
N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine has a molecular weight of 325.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-amino-2-pyridinyl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine is sourced from PubChem (CID 51346852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).