2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C18H23BrN2 — CID 83210431

IUPAC2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(Cc3cccc(Br)c3)cc21
InChIInChI=1S/C18H23BrN2/c1-2-20-18-9-4-3-7-15-12-21(13-17(15)18)11-14-6-5-8-16(19)10-14/h5-6,8,10,12-13,18,20H,2-4,7,9,11H2,1H3
InChIKeyPUFLPJSPEQVGLR-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.68
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83210431) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83210431
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(Cc3cccc(Br)c3)cc21
InChIInChI=1S/C18H23BrN2/c1-2-20-18-9-4-3-7-15-12-21(13-17(15)18)11-14-6-5-8-16(19)10-14/h5-6,8,10,12-13,18,20H,2-4,7,9,11H2,1H3
InChIKeyPUFLPJSPEQVGLR-UHFFFAOYSA-N
XLogP4.68
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214721
2-[(5-bromothiophen-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83212334
N-ethyl-2-hexyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208481
N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83211549
N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 113473977
2-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210816
N-ethyl-2-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83211807
N-ethyl-2-[(1-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214574
N-ethyl-2-(2-propoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 106455369
N,N-diethyl-2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]acetamide
CID 83212097
2-[(1-methylpyrazol-4-yl)methyl]-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83209281
N-methyl-2-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83210431) is 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(Cc3cccc(Br)c3)cc21.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is PUFLPJSPEQVGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-2-20-18-9-4-3-7-15-12-21(13-17(15)18)11-14-6-5-8-16(19)10-14/h5-6,8,10,12-13,18,20H,2-4,7,9,11H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 347.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83210431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).