N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine

C20H39N3 — CID 57254824

IUPACN-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCC1(CCN)C=CC=N1
InChIInChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-17-22-19-15-20(14-16-21)13-12-18-23-20/h12-13,18,22H,2-11,14-17,19,21H2,1H3
InChIKeyXPERTFKIRXODPS-UHFFFAOYSA-N
MW321.55 g/mol
LogP4.62
Rot. Bonds16

About N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine

N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine (PubChem CID 57254824) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine
PubChem CID57254824
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC NameN-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNCCC1(CCN)C=CC=N1
InChIInChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-17-22-19-15-20(14-16-21)13-12-18-23-20/h12-13,18,22H,2-11,14-17,19,21H2,1H3
InChIKeyXPERTFKIRXODPS-UHFFFAOYSA-N
XLogP4.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Octadec-9-enyl-1,5-dihydroimidazol-2-yl)ethanamine
CID 53870857
6-(2-Hexylpyrrol-2-yl)hexan-1-amine
CID 57022325
2-(2-Propylpyrrol-2-yl)ethanamine
CID 57077373
1-(2-Propylpyrrol-2-yl)propan-2-amine
CID 57078424
N'-[2-(2-ethylpyrrol-2-yl)ethyl]ethane-1,2-diamine
CID 57152754
2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine
CID 57266613
N-methyl-3-(2-methylpyrrol-2-yl)propan-1-amine
CID 90823842
(E)-4-[(Z)-4-(5-ethylpyrrolidin-3-yl)but-1-enyl]dodec-2-en-1-imine
CID 143188374
2-(2-ethyl-3H-pyridin-2-yl)-N-methylethanamine
CID 143815612

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine?
The IUPAC name of N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine (CID 57254824) is N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine.
What is the SMILES notation for N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine?
The canonical SMILES for N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine is CCCCCCCCCCCCNCCC1(CCN)C=CC=N1.
What is the InChIKey of N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine?
The InChIKey is XPERTFKIRXODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-17-22-19-15-20(14-16-21)13-12-18-23-20/h12-13,18,22H,2-11,14-17,19,21H2,1H3.
What are the key properties of N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine?
N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine has a molecular weight of 321.55 g/mol, XLogP of 4.62, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethyl)pyrrol-2-yl]ethyl]dodecan-1-amine is sourced from PubChem (CID 57254824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).