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

C25H29Cl2NO2 — CID 17211113

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(15-16-20-9-4-3-5-10-20)27-17-21-12-8-14-24(28-2)25(21)29-18-22-11-6-7-13-23(22)26;/h3-14,19,27H,15-18H2,1-2H3;1H
InChIKeyINCALYJXBAGUCP-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.46
Rot. Bonds10

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

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211113) has the molecular formula C25H29Cl2NO2 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211113
Molecular FormulaC25H29Cl2NO2
Molecular Weight446.42 g/mol
Exact Mass445.16
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(15-16-20-9-4-3-5-10-20)27-17-21-12-8-14-24(28-2)25(21)29-18-22-11-6-7-13-23(22)26;/h3-14,19,27H,15-18H2,1-2H3;1H
InChIKeyINCALYJXBAGUCP-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylbutan-1-amine
CID 17155730
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
(2S)-N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 51988595
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211113) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is COc1cccc(CNC(C)CCc2ccccc2)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is INCALYJXBAGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2.ClH/c1-19(15-16-20-9-4-3-5-10-20)27-17-21-12-8-14-24(28-2)25(21)29-18-22-11-6-7-13-23(22)26;/h3-14,19,27H,15-18H2,1-2H3;1H.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 446.42 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).