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

C24H26Cl3NO — CID 17211228

IUPACN-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1cc(Cl)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C24H25Cl2NO.ClH/c1-18(11-12-19-7-3-2-4-8-19)27-16-21-15-22(25)13-14-24(21)28-17-20-9-5-6-10-23(20)26;/h2-10,13-15,18,27H,11-12,16-17H2,1H3;1H
InChIKeyYOPIJYSLWATQNM-UHFFFAOYSA-N
MW450.84 g/mol
LogP7.11
Rot. Bonds9

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

N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211228) has the molecular formula C24H26Cl3NO and a molecular weight of 450.84 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211228
Molecular FormulaC24H26Cl3NO
Molecular Weight450.84 g/mol
Exact Mass449.11
IUPAC NameN-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1cc(Cl)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C24H25Cl2NO.ClH/c1-18(11-12-19-7-3-2-4-8-19)27-16-21-15-22(25)13-14-24(21)28-17-20-9-5-6-10-23(20)26;/h2-10,13-15,18,27H,11-12,16-17H2,1H3;1H
InChIKeyYOPIJYSLWATQNM-UHFFFAOYSA-N
XLogP7.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547
(1S)-N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761543
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211092
(2R)-N-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51990859

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211228) is N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is CC(CCc1ccccc1)NCc1cc(Cl)ccc1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is YOPIJYSLWATQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO.ClH/c1-18(11-12-19-7-3-2-4-8-19)27-16-21-15-22(25)13-14-24(21)28-17-20-9-5-6-10-23(20)26;/h2-10,13-15,18,27H,11-12,16-17H2,1H3;1H.
What are the key properties of N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 450.84 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).