N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine

C21H28BrNO2 — CID 66535562

IUPACN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1cc(Br)c(CNC(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H28BrNO2/c1-4-12-25-21-14-19(22)18(13-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3
InChIKeyKRVVZNYLOQUEIH-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.36
Rot. Bonds10

About N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine

N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 66535562) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
PubChem CID66535562
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1cc(Br)c(CNC(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H28BrNO2/c1-4-12-25-21-14-19(22)18(13-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3
InChIKeyKRVVZNYLOQUEIH-UHFFFAOYSA-N
XLogP5.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.36
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
(2R)-4-phenyl-N-[(2-propoxyphenyl)methyl]butan-2-amine
CID 29221946
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 29224851
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 2949641
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211278
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine (CID 66535562) is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine is CCCOc1cc(Br)c(CNC(C)CCc2ccccc2)cc1OC.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is KRVVZNYLOQUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-4-12-25-21-14-19(22)18(13-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 406.36 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 66535562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).