1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine

C17H25BrN2 — CID 115559123

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
SMILESCCC(N)C(c1cccc(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C17H25BrN2/c1-2-16(19)17(12-5-4-8-15(18)9-12)20-10-13-6-3-7-14(13)11-20/h4-5,8-9,13-14,16-17H,2-3,6-7,10-11,19H2,1H3
InChIKeyGUFKGBXDGULMPM-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.96
Rot. Bonds4

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine (PubChem CID 115559123) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
PubChem CID115559123
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
SMILESCCC(N)C(c1cccc(Br)c1)N1CC2CCCC2C1
InChIInChI=1S/C17H25BrN2/c1-2-16(19)17(12-5-4-8-15(18)9-12)20-10-13-6-3-7-14(13)11-20/h4-5,8-9,13-14,16-17H,2-3,6-7,10-11,19H2,1H3
InChIKeyGUFKGBXDGULMPM-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79189044
1-[2-amino-1-(3-bromophenyl)butyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166544
1-(3-bromophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55154267
1-(3-bromophenyl)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-2-amine
CID 107453294
1-[2-amino-1-(3-methylphenyl)butyl]pyrrolidine-3,4-diol
CID 106667892
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-methylthiophen-2-yl)butan-2-amine
CID 115558987
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66393212
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-phenylpropan-2-amine
CID 115559024
1-(3-bromophenyl)-1-(3-methylmorpholin-4-yl)butan-2-amine
CID 55019336
1-[2-amino-1-(4-bromophenyl)butyl]pyrrolidine-3,4-diol
CID 106667890
1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537081
1-(3-bromophenyl)-1-(4-propylpiperidin-1-yl)propan-2-amine
CID 63404037

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine (CID 115559123) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine is CCC(N)C(c1cccc(Br)c1)N1CC2CCCC2C1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine?
The InChIKey is GUFKGBXDGULMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-2-16(19)17(12-5-4-8-15(18)9-12)20-10-13-6-3-7-14(13)11-20/h4-5,8-9,13-14,16-17H,2-3,6-7,10-11,19H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine has a molecular weight of 337.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine is sourced from PubChem (CID 115559123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).