4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol

C26H42N4O2 — CID 85268457

IUPAC4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
SMILESNCCC(O)CN(CCCCN(Cc1ccccc1)CC(O)CCN)Cc1ccccc1
InChIInChI=1S/C26H42N4O2/c27-15-13-25(31)21-29(19-23-9-3-1-4-10-23)17-7-8-18-30(22-26(32)14-16-28)20-24-11-5-2-6-12-24/h1-6,9-12,25-26,31-32H,7-8,13-22,27-28H2
InChIKeyQQHXJMRLOGHQTC-UHFFFAOYSA-N
MW442.65 g/mol
LogP2.19
Rot. Bonds17

About 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol

4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol (PubChem CID 85268457) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
PubChem CID85268457
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
SMILESNCCC(O)CN(CCCCN(Cc1ccccc1)CC(O)CCN)Cc1ccccc1
InChIInChI=1S/C26H42N4O2/c27-15-13-25(31)21-29(19-23-9-3-1-4-10-23)17-7-8-18-30(22-26(32)14-16-28)20-24-11-5-2-6-12-24/h1-6,9-12,25-26,31-32H,7-8,13-22,27-28H2
InChIKeyQQHXJMRLOGHQTC-UHFFFAOYSA-N
XLogP2.19
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol with MolForge

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Related Compounds

1-[3-aminopropyl(benzyl)amino]butan-2-ol
CID 107367330
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
N'-benzyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23995073
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
CID 18338425
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
5-[2-aminoethyl(benzyl)amino]pentan-1-ol
CID 62229179
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
1-[benzyl-(3-fluoro-2-hydroxypropyl)amino]-3-fluoropropan-2-ol
CID 18985341
4-[benzyl(ethyl)amino]butane-1,3-diol
CID 142177129
3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
CID 173440308
2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 107367150

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol?
The IUPAC name of 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol (CID 85268457) is 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol.
What is the SMILES notation for 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol?
The canonical SMILES for 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol is NCCC(O)CN(CCCCN(Cc1ccccc1)CC(O)CCN)Cc1ccccc1.
What is the InChIKey of 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol?
The InChIKey is QQHXJMRLOGHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O2/c27-15-13-25(31)21-29(19-23-9-3-1-4-10-23)17-7-8-18-30(22-26(32)14-16-28)20-24-11-5-2-6-12-24/h1-6,9-12,25-26,31-32H,7-8,13-22,27-28H2.
What are the key properties of 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol?
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol has a molecular weight of 442.65 g/mol, XLogP of 2.19, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol is sourced from PubChem (CID 85268457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).