N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine

C30H57N3O2 — CID 163389061

IUPACN'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)cc(N(CCCN)CCCCCN)c1
InChIInChI=1S/C30H57N3O2/c1-5-9-15-26(7-3)24-34-29-21-28(33(20-14-18-32)19-13-11-12-17-31)22-30(23-29)35-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25,31-32H2,1-4H3
InChIKeyUWXBYZKNABSWCK-UHFFFAOYSA-N
MW491.81 g/mol
LogP7.16
Rot. Bonds23

About N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine

N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine (PubChem CID 163389061) has the molecular formula C30H57N3O2 and a molecular weight of 491.81 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine
PubChem CID163389061
Molecular FormulaC30H57N3O2
Molecular Weight491.81 g/mol
Exact Mass491.45
IUPAC NameN'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)cc(N(CCCN)CCCCCN)c1
InChIInChI=1S/C30H57N3O2/c1-5-9-15-26(7-3)24-34-29-21-28(33(20-14-18-32)19-13-11-12-17-31)22-30(23-29)35-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25,31-32H2,1-4H3
InChIKeyUWXBYZKNABSWCK-UHFFFAOYSA-N
XLogP7.16
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
8-(2-ethylhexoxy)octan-1-amine
CID 87537137
2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
CID 176949205
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
5-(chloromethyl)-2-(2-ethylhexoxy)-1,3-difluorobenzene
CID 79887959
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine
CID 162495650

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine (CID 163389061) is N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine is CCCCC(CC)COc1cc(OCC(CC)CCCC)cc(N(CCCN)CCCCCN)c1.
What is the InChIKey of N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine?
The InChIKey is UWXBYZKNABSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O2/c1-5-9-15-26(7-3)24-34-29-21-28(33(20-14-18-32)19-13-11-12-17-31)22-30(23-29)35-25-27(8-4)16-10-6-2/h21-23,26-27H,5-20,24-25,31-32H2,1-4H3.
What are the key properties of N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine?
N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine has a molecular weight of 491.81 g/mol, XLogP of 7.16, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-[3,5-bis(2-ethylhexoxy)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 163389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).