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

C48H80N6 — CID 146319494

IUPACN-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCCCCC(CC)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(CC)CCCC)cc3)c2)cc1
InChIInChI=1S/C48H80N6/c1-5-9-16-41(7-3)37-51-32-12-28-49-30-14-34-53-39-43-20-24-45(25-21-43)47-18-11-19-48(36-47)46-26-22-44(23-27-46)40-54-35-15-31-50-29-13-33-52-38-42(8-4)17-10-6-2/h11,18-27,36,41-42,49-54H,5-10,12-17,28-35,37-40H2,1-4H3
InChIKeyDNRSEYQIGHAZFS-UHFFFAOYSA-N
MW741.21 g/mol
LogP9.55
Rot. Bonds34

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

N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 146319494) has the molecular formula C48H80N6 and a molecular weight of 741.21 g/mol. Its IUPAC name is N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
PubChem CID146319494
Molecular FormulaC48H80N6
Molecular Weight741.21 g/mol
Exact Mass740.64
IUPAC NameN-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
SMILESCCCCC(CC)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(CC)CCCC)cc3)c2)cc1
InChIInChI=1S/C48H80N6/c1-5-9-16-41(7-3)37-51-32-12-28-49-30-14-34-53-39-43-20-24-45(25-21-43)47-18-11-19-48(36-47)46-26-22-44(23-27-46)40-54-35-15-31-50-29-13-33-52-38-42(8-4)17-10-6-2/h11,18-27,36,41-42,49-54H,5-10,12-17,28-35,37-40H2,1-4H3
InChIKeyDNRSEYQIGHAZFS-UHFFFAOYSA-N
XLogP9.55
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.21
LogP ≤ 59.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
2-ethyl-N-[2-(3-fluorophenyl)ethyl]hexan-1-amine
CID 63488379
2-ethyl-N-pentylhexan-1-amine
CID 43081963
N'-[3-(2-ethylhexylamino)propyl]propane-1,3-diamine
CID 59929730
2-ethyl-N'-[(4-phenylphenyl)methyl]propane-1,3-diamine
CID 115251452
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
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,N'-bis[(4-phenylphenyl)methyl]butane-1,4-diamine
CID 10273675
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299
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
2,6-dibromo-4-[(2-ethylhexylamino)methyl]phenol
CID 103602726

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of 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) is N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is CCCCC(CC)CNCCCNCCCNCc1ccc(-c2cccc(-c3ccc(CNCCCNCCCNCC(CC)CCCC)cc3)c2)cc1.
What is the InChIKey of N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
The InChIKey is DNRSEYQIGHAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N6/c1-5-9-16-41(7-3)37-51-32-12-28-49-30-14-34-53-39-43-20-24-45(25-21-43)47-18-11-19-48(36-47)46-26-22-44(23-27-46)40-54-35-15-31-50-29-13-33-52-38-42(8-4)17-10-6-2/h11,18-27,36,41-42,49-54H,5-10,12-17,28-35,37-40H2,1-4H3.
What are the key properties of N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine?
N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine has a molecular weight of 741.21 g/mol, XLogP of 9.55, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 146319494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).