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

C24H26BrCl2NO — CID 17211168

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H25BrClNO.ClH/c1-18(7-8-19-5-3-2-4-6-19)27-16-21-15-22(25)11-14-24(21)28-17-20-9-12-23(26)13-10-20;/h2-6,9-15,18,27H,7-8,16-17H2,1H3;1H
InChIKeyFVUYKNGAAULTDU-UHFFFAOYSA-N
MW495.29 g/mol
LogP7.21
Rot. Bonds9

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

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211168) has the molecular formula C24H26BrCl2NO and a molecular weight of 495.29 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211168
Molecular FormulaC24H26BrCl2NO
Molecular Weight495.29 g/mol
Exact Mass493.06
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H25BrClNO.ClH/c1-18(7-8-19-5-3-2-4-6-19)27-16-21-15-22(25)11-14-24(21)28-17-20-9-12-23(26)13-10-20;/h2-6,9-15,18,27H,7-8,16-17H2,1H3;1H
InChIKeyFVUYKNGAAULTDU-UHFFFAOYSA-N
XLogP7.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.29
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 29224851
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211168) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is CC(CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is FVUYKNGAAULTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClNO.ClH/c1-18(7-8-19-5-3-2-4-6-19)27-16-21-15-22(25)11-14-24(21)28-17-20-9-12-23(26)13-10-20;/h2-6,9-15,18,27H,7-8,16-17H2,1H3;1H.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 495.29 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).