N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C19H34N2 — CID 83211549

IUPACN-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCCCCCCn1cc2c(c1)C(NCC)CCCC2
InChIInChI=1S/C19H34N2/c1-3-5-6-7-8-11-14-21-15-17-12-9-10-13-19(20-4-2)18(17)16-21/h15-16,19-20H,3-14H2,1-2H3
InChIKeyZOTXMVUMUNPFNE-UHFFFAOYSA-N
MW290.50 g/mol
LogP5.23
Rot. Bonds9

About N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83211549) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83211549
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC NameN-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCCCCCCn1cc2c(c1)C(NCC)CCCC2
InChIInChI=1S/C19H34N2/c1-3-5-6-7-8-11-14-21-15-17-12-9-10-13-19(20-4-2)18(17)16-21/h15-16,19-20H,3-14H2,1-2H3
InChIKeyZOTXMVUMUNPFNE-UHFFFAOYSA-N
XLogP5.23
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 55.23
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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Related Compounds

N-ethyl-2-hexyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208481
N-ethyl-2-(2-propoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 106455369
N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 113473977
2-[2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]ethoxy]ethanol
CID 83212664
2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214042
N-ethyl-2-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214039
N-ethyl-2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214118
N,N-diethyl-2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]acetamide
CID 83212097
butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83214494
2-(2-ethoxyethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83212672
N-ethyl-2-(3-methoxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 103035014
N-ethyl-2-[2-(trifluoromethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83216620

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83211549) is N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCCCCCCCn1cc2c(c1)C(NCC)CCCC2.
What is the InChIKey of N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is ZOTXMVUMUNPFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-5-6-7-8-11-14-21-15-17-12-9-10-13-19(20-4-2)18(17)16-21/h15-16,19-20H,3-14H2,1-2H3.
What are the key properties of N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 290.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83211549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).