N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine

C27H52N4 — CID 143421559

IUPACN'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine
SMILESCC(C)(C)CC(c1ccc(CCNCCCN(CCCN)CCCN)cc1)C(C)(C)C
InChIInChI=1S/C27H52N4/c1-26(2,3)22-25(27(4,5)6)24-12-10-23(11-13-24)14-18-30-17-9-21-31(19-7-15-28)20-8-16-29/h10-13,25,30H,7-9,14-22,28-29H2,1-6H3
InChIKeyXVNUPUPAIDSURH-UHFFFAOYSA-N
MW432.74 g/mol
LogP4.77
Rot. Bonds15

About N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine

N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine (PubChem CID 143421559) has the molecular formula C27H52N4 and a molecular weight of 432.74 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine
PubChem CID143421559
Molecular FormulaC27H52N4
Molecular Weight432.74 g/mol
Exact Mass432.42
IUPAC NameN'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine
SMILESCC(C)(C)CC(c1ccc(CCNCCCN(CCCN)CCCN)cc1)C(C)(C)C
InChIInChI=1S/C27H52N4/c1-26(2,3)22-25(27(4,5)6)24-12-10-23(11-13-24)14-18-30-17-9-21-31(19-7-15-28)20-8-16-29/h10-13,25,30H,7-9,14-22,28-29H2,1-6H3
InChIKeyXVNUPUPAIDSURH-UHFFFAOYSA-N
XLogP4.77
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
2-[2-[2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methoxy]ethoxy]ethoxy]ethanamine
CID 146530606
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine
CID 90674858
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
N-[2-(4-fluorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209362
N'-[2-[3-aminopropyl(benzhydryl)amino]ethyl]propane-1,3-diamine
CID 172791353

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine (CID 143421559) is N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine is CC(C)(C)CC(c1ccc(CCNCCCN(CCCN)CCCN)cc1)C(C)(C)C.
What is the InChIKey of N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine?
The InChIKey is XVNUPUPAIDSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4/c1-26(2,3)22-25(27(4,5)6)24-12-10-23(11-13-24)14-18-30-17-9-21-31(19-7-15-28)20-8-16-29/h10-13,25,30H,7-9,14-22,28-29H2,1-6H3.
What are the key properties of N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine?
N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine has a molecular weight of 432.74 g/mol, XLogP of 4.77, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-[3-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]ethylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 143421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).