N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

C25H28Cl2FNO2 — CID 17211311

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C25H27ClFNO2.ClH/c1-18(8-9-19-6-4-3-5-7-19)28-16-20-10-13-24(25(14-20)29-2)30-17-21-11-12-22(27)15-23(21)26;/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3;1H
InChIKeyAUWGPZCINSNBDT-UHFFFAOYSA-N
MW464.41 g/mol
LogP6.60
Rot. Bonds10

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211311) has the molecular formula C25H28Cl2FNO2 and a molecular weight of 464.41 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211311
Molecular FormulaC25H28Cl2FNO2
Molecular Weight464.41 g/mol
Exact Mass463.15
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C25H27ClFNO2.ClH/c1-18(8-9-19-6-4-3-5-7-19)28-16-20-10-13-24(25(14-20)29-2)30-17-21-11-12-22(27)15-23(21)26;/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3;1H
InChIKeyAUWGPZCINSNBDT-UHFFFAOYSA-N
XLogP6.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride with MolForge

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
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-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294318
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211311) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is COc1cc(CNC(C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl.Cl.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is AUWGPZCINSNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO2.ClH/c1-18(8-9-19-6-4-3-5-7-19)28-16-20-10-13-24(25(14-20)29-2)30-17-21-11-12-22(27)15-23(21)26;/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3;1H.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 464.41 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).