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

C40H64N6 — CID 142450447

IUPACN-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)c2)cc1
InChIInChI=1S/C40H64N6/c1-33(2)29-43-24-6-20-41-22-8-26-45-31-35-12-16-37(17-13-35)39-10-5-11-40(28-39)38-18-14-36(15-19-38)32-46-27-9-23-42-21-7-25-44-30-34(3)4/h5,10-19,28,33-34,41-46H,6-9,20-27,29-32H2,1-4H3
InChIKeyMFOLLYLPKVILEF-UHFFFAOYSA-N
MW628.99 g/mol
LogP6.43
Rot. Bonds26

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

N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 142450447) has the molecular formula C40H64N6 and a molecular weight of 628.99 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
PubChem CID142450447
Molecular FormulaC40H64N6
Molecular Weight628.99 g/mol
Exact Mass628.52
IUPAC NameN-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)c2)cc1
InChIInChI=1S/C40H64N6/c1-33(2)29-43-24-6-20-41-22-8-26-45-31-35-12-16-37(17-13-35)39-10-5-11-40(28-39)38-18-14-36(15-19-38)32-46-27-9-23-42-21-7-25-44-30-34(3)4/h5,10-19,28,33-34,41-46H,6-9,20-27,29-32H2,1-4H3
InChIKeyMFOLLYLPKVILEF-UHFFFAOYSA-N
XLogP6.43
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.99
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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
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-[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-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175746821
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
N,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
3-methyl-N-[(4-phenylphenyl)methyl]butan-1-amine;hydrochloride
CID 17206786
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine
CID 146308519

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[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'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine (CID 142450447) is N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[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'-[[4-[3-[4-[[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'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is CC(C)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)c2)cc1.
What is the InChIKey of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is MFOLLYLPKVILEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6/c1-33(2)29-43-24-6-20-41-22-8-26-45-31-35-12-16-37(17-13-35)39-10-5-11-40(28-39)38-18-14-36(15-19-38)32-46-27-9-23-42-21-7-25-44-30-34(3)4/h5,10-19,28,33-34,41-46H,6-9,20-27,29-32H2,1-4H3.
What are the key properties of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 628.99 g/mol, XLogP of 6.43, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 142450447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).