N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride

C26H45ClN6 — CID 131737047

IUPACN'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNCc1cc(CNCCCNCCCN)cc(-c2ccccc2)c1
InChIInChI=1S/C26H44N6.ClH/c27-10-4-12-29-14-6-16-31-21-23-18-24(22-32-17-7-15-30-13-5-11-28)20-26(19-23)25-8-2-1-3-9-25;/h1-3,8-9,18-20,29-32H,4-7,10-17,21-22,27-28H2;1H
InChIKeyFYSXXTMWIUQGNR-UHFFFAOYSA-N
MW477.14 g/mol
LogP2.61
Rot. Bonds19

About N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride

N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride (PubChem CID 131737047) has the molecular formula C26H45ClN6 and a molecular weight of 477.14 g/mol. Its IUPAC name is N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
PubChem CID131737047
Molecular FormulaC26H45ClN6
Molecular Weight477.14 g/mol
Exact Mass476.34
IUPAC NameN'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNCc1cc(CNCCCNCCCN)cc(-c2ccccc2)c1
InChIInChI=1S/C26H44N6.ClH/c27-10-4-12-29-14-6-16-31-21-23-18-24(22-32-17-7-15-30-13-5-11-28)20-26(19-23)25-8-2-1-3-9-25;/h1-3,8-9,18-20,29-32H,4-7,10-17,21-22,27-28H2;1H
InChIKeyFYSXXTMWIUQGNR-UHFFFAOYSA-N
XLogP2.61
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.14
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride with MolForge

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Related Compounds

N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]propane-1,3-diamine;tetrahydrochloride
CID 11440858
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride
CID 175763689
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
N'-[[3,5-bis(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 145359054
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-benzylheptane-1,7-diamine
CID 61150072
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
N'-benzyldodecane-1,12-diamine
CID 10589617
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
CID 167063378
N-(2-aminoethyl)-N'-(4-phenylphenyl)propane-1,3-diamine
CID 15319690

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride (CID 131737047) is N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNCc1cc(CNCCCNCCCN)cc(-c2ccccc2)c1.
What is the InChIKey of N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is FYSXXTMWIUQGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6.ClH/c27-10-4-12-29-14-6-16-31-21-23-18-24(22-32-17-7-15-30-13-5-11-28)20-26(19-23)25-8-2-1-3-9-25;/h1-3,8-9,18-20,29-32H,4-7,10-17,21-22,27-28H2;1H.
What are the key properties of N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride?
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 477.14 g/mol, XLogP of 2.61, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 131737047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).