3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine

C153H253NO13 — CID 102141273

IUPAC3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine
SMILESCCCCCCCCCCCCOc1ccc(CCOc2cc(CCc3cc(CCc4cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)c4)cc(OCCCN)c3)cc(OCCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C153H253NO13/c1-9-17-25-33-41-49-57-65-73-81-107-160-146-98-94-133(127-150(146)164-111-85-77-69-61-53-45-37-29-21-13-5)102-116-156-142-123-139(124-143(131-142)157-117-103-134-95-99-147(161-108-82-74-66-58-50-42-34-26-18-10-2)151(128-134)165-112-86-78-70-62-54-46-38-30-22-14-6)92-90-137-120-138(122-141(121-137)155-115-89-106-154)91-93-140-125-144(158-118-104-135-96-100-148(162-109-83-75-67-59-51-43-35-27-19-11-3)152(129-135)166-113-87-79-71-63-55-47-39-31-23-15-7)132-145(126-140)159-119-105-136-97-101-149(163-110-84-76-68-60-52-44-36-28-20-12-4)153(130-136)167-114-88-80-72-64-56-48-40-32-24-16-8/h94-101,120-132H,9-93,102-119,154H2,1-8H3
InChIKeyVBAWQZIKSZHHPL-UHFFFAOYSA-N
MW2314.70 g/mol
LogP45.87
Rot. Bonds122

About 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine

3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine (PubChem CID 102141273) has the molecular formula C153H253NO13 and a molecular weight of 2314.70 g/mol. Its IUPAC name is 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine
PubChem CID102141273
Molecular FormulaC153H253NO13
Molecular Weight2314.70 g/mol
Exact Mass2312.92
IUPAC Name3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine
SMILESCCCCCCCCCCCCOc1ccc(CCOc2cc(CCc3cc(CCc4cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)c4)cc(OCCCN)c3)cc(OCCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C153H253NO13/c1-9-17-25-33-41-49-57-65-73-81-107-160-146-98-94-133(127-150(146)164-111-85-77-69-61-53-45-37-29-21-13-5)102-116-156-142-123-139(124-143(131-142)157-117-103-134-95-99-147(161-108-82-74-66-58-50-42-34-26-18-10-2)151(128-134)165-112-86-78-70-62-54-46-38-30-22-14-6)92-90-137-120-138(122-141(121-137)155-115-89-106-154)91-93-140-125-144(158-118-104-135-96-100-148(162-109-83-75-67-59-51-43-35-27-19-11-3)152(129-135)166-113-87-79-71-63-55-47-39-31-23-15-7)132-145(126-140)159-119-105-136-97-101-149(163-110-84-76-68-60-52-44-36-28-20-12-4)153(130-136)167-114-88-80-72-64-56-48-40-32-24-16-8/h94-101,120-132H,9-93,102-119,154H2,1-8H3
InChIKeyVBAWQZIKSZHHPL-UHFFFAOYSA-N
XLogP45.87
TPSA146.01 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds122
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002314.70
LogP ≤ 545.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
2-(4-methoxy-3-pentoxyphenyl)ethanamine
CID 11096640
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
[3,4-di(nonoxy)phenyl]methanol
CID 143615493

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine (CID 102141273) is 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine is CCCCCCCCCCCCOc1ccc(CCOc2cc(CCc3cc(CCc4cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)cc(OCCc5ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)c4)cc(OCCCN)c3)cc(OCCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine?
The InChIKey is VBAWQZIKSZHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C153H253NO13/c1-9-17-25-33-41-49-57-65-73-81-107-160-146-98-94-133(127-150(146)164-111-85-77-69-61-53-45-37-29-21-13-5)102-116-156-142-123-139(124-143(131-142)157-117-103-134-95-99-147(161-108-82-74-66-58-50-42-34-26-18-10-2)151(128-134)165-112-86-78-70-62-54-46-38-30-22-14-6)92-90-137-120-138(122-141(121-137)155-115-89-106-154)91-93-140-125-144(158-118-104-135-96-100-148(162-109-83-75-67-59-51-43-35-27-19-11-3)152(129-135)166-113-87-79-71-63-55-47-39-31-23-15-7)132-145(126-140)159-119-105-136-97-101-149(163-110-84-76-68-60-52-44-36-28-20-12-4)153(130-136)167-114-88-80-72-64-56-48-40-32-24-16-8/h94-101,120-132H,9-93,102-119,154H2,1-8H3.
What are the key properties of 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine?
3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine has a molecular weight of 2314.70 g/mol, XLogP of 45.87, 122 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[2-[3,5-bis[2-(3,4-didodecoxyphenyl)ethoxy]phenyl]ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 102141273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).