N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine

C35H70N2 — CID 71239544

IUPACN-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCN1CCCC1
InChIInChI=1S/C35H70N2/c1-3-5-7-9-11-13-17-21-27-36(31-32-37-29-23-24-30-37)28-22-18-14-12-16-20-26-35-33-34(35)25-19-15-10-8-6-4-2/h34-35H,3-33H2,1-2H3
InChIKeyQVDYXMVVYVLWKW-UHFFFAOYSA-N
MW518.96 g/mol
LogP10.64
Rot. Bonds28

About N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine

N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine (PubChem CID 71239544) has the molecular formula C35H70N2 and a molecular weight of 518.96 g/mol. Its IUPAC name is N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine.

Molecular Properties

Compound NameN-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
PubChem CID71239544
Molecular FormulaC35H70N2
Molecular Weight518.96 g/mol
Exact Mass518.55
IUPAC NameN-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
SMILESCCCCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCN1CCCC1
InChIInChI=1S/C35H70N2/c1-3-5-7-9-11-13-17-21-27-36(31-32-37-29-23-24-30-37)28-22-18-14-12-16-20-26-35-33-34(35)25-19-15-10-8-6-4-2/h34-35H,3-33H2,1-2H3
InChIKeyQVDYXMVVYVLWKW-UHFFFAOYSA-N
XLogP10.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
CID 145405767
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
3-[bis[8-(2-octylcyclopropyl)octyl]amino]propanoic acid
CID 129218068
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine?
The IUPAC name of N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine (CID 71239544) is N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine.
What is the SMILES notation for N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine?
The canonical SMILES for N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine is CCCCCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCN1CCCC1.
What is the InChIKey of N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine?
The InChIKey is QVDYXMVVYVLWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2/c1-3-5-7-9-11-13-17-21-27-36(31-32-37-29-23-24-30-37)28-22-18-14-12-16-20-26-35-33-34(35)25-19-15-10-8-6-4-2/h34-35H,3-33H2,1-2H3.
What are the key properties of N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine?
N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine has a molecular weight of 518.96 g/mol, XLogP of 10.64, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine is sourced from PubChem (CID 71239544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).