N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine

C22H32N4 — CID 135314135

IUPACN'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine
SMILESCc1ccc([C@H](C)N(CCCCN)CC2Cc3ccccc3CN2)nc1
InChIInChI=1S/C22H32N4/c1-17-9-10-22(25-14-17)18(2)26(12-6-5-11-23)16-21-13-19-7-3-4-8-20(19)15-24-21/h3-4,7-10,14,18,21,24H,5-6,11-13,15-16,23H2,1-2H3/t18-,21?/m0/s1
InChIKeyVDVDBVDCSZIDCF-YMXDCFFPSA-N
MW352.53 g/mol
LogP3.21
Rot. Bonds8

About N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine

N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine (PubChem CID 135314135) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine
PubChem CID135314135
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC NameN'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine
SMILESCc1ccc([C@H](C)N(CCCCN)CC2Cc3ccccc3CN2)nc1
InChIInChI=1S/C22H32N4/c1-17-9-10-22(25-14-17)18(2)26(12-6-5-11-23)16-21-13-19-7-3-4-8-20(19)15-24-21/h3-4,7-10,14,18,21,24H,5-6,11-13,15-16,23H2,1-2H3/t18-,21?/m0/s1
InChIKeyVDVDBVDCSZIDCF-YMXDCFFPSA-N
XLogP3.21
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.21
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-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine (CID 135314135) is N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine is Cc1ccc([C@H](C)N(CCCCN)CC2Cc3ccccc3CN2)nc1.
What is the InChIKey of N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine?
The InChIKey is VDVDBVDCSZIDCF-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H32N4/c1-17-9-10-22(25-14-17)18(2)26(12-6-5-11-23)16-21-13-19-7-3-4-8-20(19)15-24-21/h3-4,7-10,14,18,21,24H,5-6,11-13,15-16,23H2,1-2H3/t18-,21?/m0/s1.
What are the key properties of N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine?
N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine has a molecular weight of 352.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-N'-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 135314135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).