N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride

C26H46Cl4N4O — CID 19930265

IUPACN'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCNCc1ccc(OCCCCCCc2ccccc2)c(CNCCCN)c1
InChIInChI=1S/C26H42N4O.4ClH/c27-15-8-17-29-21-24-13-14-26(25(20-24)22-30-18-9-16-28)31-19-7-2-1-4-10-23-11-5-3-6-12-23;;;;/h3,5-6,11-14,20,29-30H,1-2,4,7-10,15-19,21-22,27-28H2;4*1H
InChIKeyJBRSIMZWZHGNNJ-UHFFFAOYSA-N
MW572.49 g/mol
LogP5.43
Rot. Bonds18

About N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride

N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride (PubChem CID 19930265) has the molecular formula C26H46Cl4N4O and a molecular weight of 572.49 g/mol. Its IUPAC name is N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride
PubChem CID19930265
Molecular FormulaC26H46Cl4N4O
Molecular Weight572.49 g/mol
Exact Mass570.24
IUPAC NameN'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCNCc1ccc(OCCCCCCc2ccccc2)c(CNCCCN)c1
InChIInChI=1S/C26H42N4O.4ClH/c27-15-8-17-29-21-24-13-14-26(25(20-24)22-30-18-9-16-28)31-19-7-2-1-4-10-23-11-5-3-6-12-23;;;;/h3,5-6,11-14,20,29-30H,1-2,4,7-10,15-19,21-22,27-28H2;4*1H
InChIKeyJBRSIMZWZHGNNJ-UHFFFAOYSA-N
XLogP5.43
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
1-[5-fluoro-2-(4-phenylbutoxy)phenyl]-N-methylmethanamine
CID 107695266
N-[[5-chloro-3-[[3-(dimethylamino)propylamino]methyl]-2-(8-phenyloctoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 19930261
N-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]-3-phenylpropan-1-amine
CID 54804457
N-[[5-methyl-2-(2-phenylethoxy)phenyl]methyl]propan-1-amine
CID 63486581
N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
CID 131728758
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N-benzyl-1-phenylmethanamine;3-phenylpropan-1-amine
CID 70449343

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride?
The IUPAC name of N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride (CID 19930265) is N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride?
The canonical SMILES for N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCCNCc1ccc(OCCCCCCc2ccccc2)c(CNCCCN)c1.
What is the InChIKey of N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride?
The InChIKey is JBRSIMZWZHGNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O.4ClH/c27-15-8-17-29-21-24-13-14-26(25(20-24)22-30-18-9-16-28)31-19-7-2-1-4-10-23-11-5-3-6-12-23;;;;/h3,5-6,11-14,20,29-30H,1-2,4,7-10,15-19,21-22,27-28H2;4*1H.
What are the key properties of N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride?
N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride has a molecular weight of 572.49 g/mol, XLogP of 5.43, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[(3-aminopropylamino)methyl]-4-(6-phenylhexoxy)phenyl]methyl]propane-1,3-diamine;tetrahydrochloride is sourced from PubChem (CID 19930265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).