N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine

C39H48N6 — CID 77385825

IUPACN'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(C=Cc2cc(C=Cc3ccc(CNCCN)cc3)cc(C=Cc3ccc(CNCCN)cc3)c2)cc1
InChIInChI=1S/C39H48N6/c40-19-22-43-28-34-10-1-31(2-11-34)7-16-37-25-38(17-8-32-3-12-35(13-4-32)29-44-23-20-41)27-39(26-37)18-9-33-5-14-36(15-6-33)30-45-24-21-42/h1-18,25-27,43-45H,19-24,28-30,40-42H2
InChIKeyLDYSXVWMGKOCCW-UHFFFAOYSA-N
MW600.86 g/mol
LogP5.34
Rot. Bonds18

About N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine

N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 77385825) has the molecular formula C39H48N6 and a molecular weight of 600.86 g/mol. Its IUPAC name is N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
PubChem CID77385825
Molecular FormulaC39H48N6
Molecular Weight600.86 g/mol
Exact Mass600.39
IUPAC NameN'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(C=Cc2cc(C=Cc3ccc(CNCCN)cc3)cc(C=Cc3ccc(CNCCN)cc3)c2)cc1
InChIInChI=1S/C39H48N6/c40-19-22-43-28-34-10-1-31(2-11-34)7-16-37-25-38(17-8-32-3-12-35(13-4-32)29-44-23-20-41)27-39(26-37)18-9-33-5-14-36(15-6-33)30-45-24-21-42/h1-18,25-27,43-45H,19-24,28-30,40-42H2
InChIKeyLDYSXVWMGKOCCW-UHFFFAOYSA-N
XLogP5.34
TPSA114.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.86
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 158637480
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
CID 154146125
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
N'-[(4-trimethylsilylphenyl)methyl]ethane-1,2-diamine
CID 103437754
N'-[(6-methoxynaphthalen-2-yl)methyl]ethane-1,2-diamine
CID 60887556
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine (CID 77385825) is N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine is NCCNCc1ccc(C=Cc2cc(C=Cc3ccc(CNCCN)cc3)cc(C=Cc3ccc(CNCCN)cc3)c2)cc1.
What is the InChIKey of N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is LDYSXVWMGKOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6/c40-19-22-43-28-34-10-1-31(2-11-34)7-16-37-25-38(17-8-32-3-12-35(13-4-32)29-44-23-20-41)27-39(26-37)18-9-33-5-14-36(15-6-33)30-45-24-21-42/h1-18,25-27,43-45H,19-24,28-30,40-42H2.
What are the key properties of N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 600.86 g/mol, XLogP of 5.34, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 77385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).