N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine

C51H89N9 — CID 146319475

IUPACN-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNCCCNCCCNCc1cccc(-c2ccc(-c3cccc(CNCCCNCCCNCC(C)C)c3)c(CNCCCNCCCNCC(C)C)c2)c1
InChIInChI=1S/C51H89N9/c1-42(2)36-55-27-9-21-52-24-12-30-58-39-45-15-7-17-47(33-45)48-19-20-51(50(35-48)41-60-32-14-26-54-23-11-29-57-38-44(5)6)49-18-8-16-46(34-49)40-59-31-13-25-53-22-10-28-56-37-43(3)4/h7-8,15-20,33-35,42-44,52-60H,9-14,21-32,36-41H2,1-6H3
InChIKeyCWFMLKCEJIAYKU-UHFFFAOYSA-N
MW828.34 g/mol
LogP7.14
Rot. Bonds38

About N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 146319475) has the molecular formula C51H89N9 and a molecular weight of 828.34 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
PubChem CID146319475
Molecular FormulaC51H89N9
Molecular Weight828.34 g/mol
Exact Mass827.72
IUPAC NameN-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNCCCNCCCNCc1cccc(-c2ccc(-c3cccc(CNCCCNCCCNCC(C)C)c3)c(CNCCCNCCCNCC(C)C)c2)c1
InChIInChI=1S/C51H89N9/c1-42(2)36-55-27-9-21-52-24-12-30-58-39-45-15-7-17-47(33-45)48-19-20-51(50(35-48)41-60-32-14-26-54-23-11-29-57-38-44(5)6)49-18-8-16-46(34-49)40-59-31-13-25-53-22-10-28-56-37-43(3)4/h7-8,15-20,33-35,42-44,52-60H,9-14,21-32,36-41H2,1-6H3
InChIKeyCWFMLKCEJIAYKU-UHFFFAOYSA-N
XLogP7.14
TPSA108.27 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.34
LogP ≤ 57.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine with MolForge

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Related Compounds

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175785553
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 142450447
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'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]-N-[3-(2-methylpropylamino)propyl]propane-1,3-diamine;hydrochloride
CID 175746815
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175746821
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
N-[[2-[3-(2-methylpropyl)phenyl]phenyl]methyl]ethanamine
CID 116545389
N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 146319494
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
2-methyl-N-[(3-pyridin-2-ylphenyl)methyl]propan-1-amine
CID 122602486
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
N'-(2-methylpropyl)-N-(quinoxalin-5-ylmethyl)propane-1,3-diamine
CID 104614269

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine (CID 146319475) is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is CC(C)CNCCCNCCCNCc1cccc(-c2ccc(-c3cccc(CNCCCNCCCNCC(C)C)c3)c(CNCCCNCCCNCC(C)C)c2)c1.
What is the InChIKey of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is CWFMLKCEJIAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H89N9/c1-42(2)36-55-27-9-21-52-24-12-30-58-39-45-15-7-17-47(33-45)48-19-20-51(50(35-48)41-60-32-14-26-54-23-11-29-57-38-44(5)6)49-18-8-16-46(34-49)40-59-31-13-25-53-22-10-28-56-37-43(3)4/h7-8,15-20,33-35,42-44,52-60H,9-14,21-32,36-41H2,1-6H3.
What are the key properties of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 828.34 g/mol, XLogP of 7.14, 38 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 146319475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).