N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine

C27H36N4 — CID 69031173

IUPACN'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
SMILESc1ccc(CNCCNCCN(CCNCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H36N4/c1-4-10-25(11-5-1)22-29-17-16-28-18-20-31(24-27-14-8-3-9-15-27)21-19-30-23-26-12-6-2-7-13-26/h1-15,28-30H,16-24H2
InChIKeyBDWKTRTVPGAGAM-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.66
Rot. Bonds15

About N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine

N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 69031173) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
PubChem CID69031173
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC NameN'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
SMILESc1ccc(CNCCNCCN(CCNCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H36N4/c1-4-10-25(11-5-1)22-29-17-16-28-18-20-31(24-27-14-8-3-9-15-27)21-19-30-23-26-12-6-2-7-13-26/h1-15,28-30H,16-24H2
InChIKeyBDWKTRTVPGAGAM-UHFFFAOYSA-N
XLogP3.66
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-(dibenzylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 138740161
N'-[2-[2-aminoethyl(benzyl)amino]ethyl]ethane-1,2-diamine
CID 101461919
N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 59751017
N-benzyl-N',N'-bis(2-methylpropyl)ethane-1,2-diamine
CID 62561843
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide
CID 167012905
(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium
CID 177444351
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine (CID 69031173) is N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine is c1ccc(CNCCNCCN(CCNCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine?
The InChIKey is BDWKTRTVPGAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4/c1-4-10-25(11-5-1)22-29-17-16-28-18-20-31(24-27-14-8-3-9-15-27)21-19-30-23-26-12-6-2-7-13-26/h1-15,28-30H,16-24H2.
What are the key properties of N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine?
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 416.61 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 69031173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).