N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine

C25H27Cl2NO2 — CID 66529561

IUPACN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)27)30-17-20-10-12-22(26)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3
InChIKeyNBCXRRVKWBGBSX-UHFFFAOYSA-N
MW444.40 g/mol
LogP6.69
Rot. Bonds10

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

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 66529561) has the molecular formula C25H27Cl2NO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID66529561
Molecular FormulaC25H27Cl2NO2
Molecular Weight444.40 g/mol
Exact Mass443.14
IUPAC NameN-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)27)30-17-20-10-12-22(26)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3
InChIKeyNBCXRRVKWBGBSX-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-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
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]-1-phenylmethanamine
CID 66529232
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 66531468
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
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
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 66529561) is N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is NBCXRRVKWBGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)27)30-17-20-10-12-22(26)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-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-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 66529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).