N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine

C18H26N2 — CID 114334322

IUPACN-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(CCCCc2ccccc2)c1
InChIInChI=1S/C18H26N2/c1-3-19-16(2)18-12-14-20(15-18)13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12,14-16,19H,3,7-8,11,13H2,1-2H3
InChIKeyPOBVHTFFNFGHPC-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.18
Rot. Bonds8

About N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine

N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine (PubChem CID 114334322) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine
PubChem CID114334322
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC NameN-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(CCCCc2ccccc2)c1
InChIInChI=1S/C18H26N2/c1-3-19-16(2)18-12-14-20(15-18)13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12,14-16,19H,3,7-8,11,13H2,1-2H3
InChIKeyPOBVHTFFNFGHPC-UHFFFAOYSA-N
XLogP4.18
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine (CID 114334322) is N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine is CCNC(C)c1ccn(CCCCc2ccccc2)c1.
What is the InChIKey of N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine?
The InChIKey is POBVHTFFNFGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-3-19-16(2)18-12-14-20(15-18)13-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12,14-16,19H,3,7-8,11,13H2,1-2H3.
What are the key properties of N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine?
N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine has a molecular weight of 270.42 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-(4-phenylbutyl)pyrrol-3-yl]ethanamine is sourced from PubChem (CID 114334322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).