2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride

C19H22Br2ClNO — CID 17210372

IUPAC2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride
SMILESBrc1ccc(-c2ccc(CNCCC3=CCCCC3)o2)c(Br)c1.Cl
InChIInChI=1S/C19H21Br2NO.ClH/c20-15-6-8-17(18(21)12-15)19-9-7-16(23-19)13-22-11-10-14-4-2-1-3-5-14;/h4,6-9,12,22H,1-3,5,10-11,13H2;1H
InChIKeyUMIKOSOIOROONJ-UHFFFAOYSA-N
MW475.65 g/mol
LogP6.87
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride

2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride (PubChem CID 17210372) has the molecular formula C19H22Br2ClNO and a molecular weight of 475.65 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride
PubChem CID17210372
Molecular FormulaC19H22Br2ClNO
Molecular Weight475.65 g/mol
Exact Mass472.98
IUPAC Name2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride
SMILESBrc1ccc(-c2ccc(CNCCC3=CCCCC3)o2)c(Br)c1.Cl
InChIInChI=1S/C19H21Br2NO.ClH/c20-15-6-8-17(18(21)12-15)19-9-7-16(23-19)13-22-11-10-14-4-2-1-3-5-14;/h4,6-9,12,22H,1-3,5,10-11,13H2;1H
InChIKeyUMIKOSOIOROONJ-UHFFFAOYSA-N
XLogP6.87
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine
CID 17210373
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210309
2-(cyclohexen-1-yl)-N-[(4,5-dibromofuran-2-yl)methyl]ethanamine
CID 55032546
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]hexan-1-amine;hydrochloride
CID 17213045
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17213093
2-[[5-(2,4-dibromophenyl)furan-2-yl]methylamino]acetic acid
CID 66527849
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 17213094
2-(cyclopenten-1-yl)-N-[(5-iodofuran-2-yl)methyl]ethanamine
CID 106169331
1-[5-(2,4-dibromophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17213031
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209187
N',N'-dibutyl-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214901
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine
CID 17213116

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride (CID 17210372) is 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride is Brc1ccc(-c2ccc(CNCCC3=CCCCC3)o2)c(Br)c1.Cl.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride?
The InChIKey is UMIKOSOIOROONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO.ClH/c20-15-6-8-17(18(21)12-15)19-9-7-16(23-19)13-22-11-10-14-4-2-1-3-5-14;/h4,6-9,12,22H,1-3,5,10-11,13H2;1H.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride?
2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride has a molecular weight of 475.65 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17210372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).