N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine

C25H27Cl2NO2 — CID 17211116

IUPACN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2NO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-20-9-6-10-24(29-2)25(20)30-17-21-13-14-22(26)15-23(21)27/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3
InChIKeyNASGICZVETVVEZ-UHFFFAOYSA-N
MW444.40 g/mol
LogP6.69
Rot. Bonds10

About N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 17211116) has the molecular formula C25H27Cl2NO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID17211116
Molecular FormulaC25H27Cl2NO2
Molecular Weight444.40 g/mol
Exact Mass443.14
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2NO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-20-9-6-10-24(29-2)25(20)30-17-21-13-14-22(26)15-23(21)27/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3
InChIKeyNASGICZVETVVEZ-UHFFFAOYSA-N
XLogP6.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211092
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212650
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 17211116) is N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is NASGICZVETVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO2/c1-18(11-12-19-7-4-3-5-8-19)28-16-20-9-6-10-24(29-2)25(20)30-17-21-13-14-22(26)15-23(21)27/h3-10,13-15,18,28H,11-12,16-17H2,1-2H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 444.40 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 17211116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).