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

C44H73ClN6 — CID 175746815

IUPACN'-[[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
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)cc(C(C)(C)C)c2)cc1.Cl
InChIInChI=1S/C44H72N6.ClH/c1-35(2)31-47-24-8-20-45-22-10-26-49-33-37-12-16-39(17-13-37)41-28-42(30-43(29-41)44(5,6)7)40-18-14-38(15-19-40)34-50-27-11-23-46-21-9-25-48-32-36(3)4;/h12-19,28-30,35-36,45-50H,8-11,20-27,31-34H2,1-7H3;1H
InChIKeyWAQFPVIBYYTLMF-UHFFFAOYSA-N
MW721.56 g/mol
LogP8.15
Rot. Bonds26

About 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

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 (PubChem CID 175746815) has the molecular formula C44H73ClN6 and a molecular weight of 721.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID175746815
Molecular FormulaC44H73ClN6
Molecular Weight721.56 g/mol
Exact Mass720.56
IUPAC NameN'-[[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
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)cc(C(C)(C)C)c2)cc1.Cl
InChIInChI=1S/C44H72N6.ClH/c1-35(2)31-47-24-8-20-45-22-10-26-49-33-37-12-16-39(17-13-37)41-28-42(30-43(29-41)44(5,6)7)40-18-14-38(15-19-40)34-50-27-11-23-46-21-9-25-48-32-36(3)4;/h12-19,28-30,35-36,45-50H,8-11,20-27,31-34H2,1-7H3;1H
InChIKeyWAQFPVIBYYTLMF-UHFFFAOYSA-N
XLogP8.15
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.56
LogP ≤ 58.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-[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'-[[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-(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-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine
CID 167218902
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-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
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
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
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
4-[4-(2-methylbutan-2-yl)phenyl]-N-(2-methylpropyl)butan-1-amine
CID 66258059
3-methyl-N-[(4-phenylphenyl)methyl]butan-1-amine;hydrochloride
CID 17206786
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)cc(C(C)(C)C)c2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is WAQFPVIBYYTLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N6.ClH/c1-35(2)31-47-24-8-20-45-22-10-26-49-33-37-12-16-39(17-13-37)41-28-42(30-43(29-41)44(5,6)7)40-18-14-38(15-19-40)34-50-27-11-23-46-21-9-25-48-32-36(3)4;/h12-19,28-30,35-36,45-50H,8-11,20-27,31-34H2,1-7H3;1H.
What are the key properties of 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?
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 has a molecular weight of 721.56 g/mol, XLogP of 8.15, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175746815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).