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

C21H30N4 — CID 135313576

IUPACN'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESC[C@@H](c1ccccn1)N(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H30N4/c1-17(21-10-4-6-12-23-21)25(13-7-5-11-22)16-20-14-18-8-2-3-9-19(18)15-24-20/h2-4,6,8-10,12,17,20,24H,5,7,11,13-16,22H2,1H3/t17-,20+/m0/s1
InChIKeyMEPBMCYDMSNDHL-FXAWDEMLSA-N
MW338.50 g/mol
LogP2.90
Rot. Bonds8

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

N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135313576) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID135313576
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC NameN'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESC[C@@H](c1ccccn1)N(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H30N4/c1-17(21-10-4-6-12-23-21)25(13-7-5-11-22)16-20-14-18-8-2-3-9-19(18)15-24-20/h2-4,6,8-10,12,17,20,24H,5,7,11,13-16,22H2,1H3/t17-,20+/m0/s1
InChIKeyMEPBMCYDMSNDHL-FXAWDEMLSA-N
XLogP2.90
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 ≤ 52.90
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'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135313576) is N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is C[C@@H](c1ccccn1)N(CCCCN)C[C@H]1Cc2ccccc2CN1.
What is the InChIKey of N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is MEPBMCYDMSNDHL-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H30N4/c1-17(21-10-4-6-12-23-21)25(13-7-5-11-22)16-20-14-18-8-2-3-9-19(18)15-24-20/h2-4,6,8-10,12,17,20,24H,5,7,11,13-16,22H2,1H3/t17-,20+/m0/s1.
What are the key properties of N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-[(1S)-1-pyridin-2-ylethyl]-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 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-pyridin-2-ylethyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135313576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).