N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

C21H22BrCl2NO — CID 17211415

IUPACN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1ccc(-c2ccc(Br)cc2Cl)o1.Cl
InChIInChI=1S/C21H21BrClNO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(22)13-20(19)23;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H
InChIKeyZNXDQBQUEYXHDN-UHFFFAOYSA-N
MW455.22 g/mol
LogP6.90
Rot. Bonds7

About N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211415) has the molecular formula C21H22BrCl2NO and a molecular weight of 455.22 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211415
Molecular FormulaC21H22BrCl2NO
Molecular Weight455.22 g/mol
Exact Mass453.03
IUPAC NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1ccc(-c2ccc(Br)cc2Cl)o1.Cl
InChIInChI=1S/C21H21BrClNO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(22)13-20(19)23;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H
InChIKeyZNXDQBQUEYXHDN-UHFFFAOYSA-N
XLogP6.90
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.22
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211441
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211422
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211431
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211375
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211376
1-[2-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17056230
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208292
N-[(4,5-dibromofuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 62084806
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161
(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 40725603
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 17056405

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211415) is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is CC(CCc1ccccc1)NCc1ccc(-c2ccc(Br)cc2Cl)o1.Cl.
What is the InChIKey of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is ZNXDQBQUEYXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(22)13-20(19)23;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H.
What are the key properties of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 455.22 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).