N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine

C22H22BrNO — CID 4715742

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNCCc2ccccc2)c1
InChIInChI=1S/C22H22BrNO/c23-21-11-12-22(25-17-19-9-5-2-6-10-19)20(15-21)16-24-14-13-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2
InChIKeyKUOUKZQKDZIULR-UHFFFAOYSA-N
MW396.33 g/mol
LogP5.36
Rot. Bonds8

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine (PubChem CID 4715742) has the molecular formula C22H22BrNO and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
PubChem CID4715742
Molecular FormulaC22H22BrNO
Molecular Weight396.33 g/mol
Exact Mass395.09
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNCCc2ccccc2)c1
InChIInChI=1S/C22H22BrNO/c23-21-11-12-22(25-17-19-9-5-2-6-10-19)20(15-21)16-24-14-13-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2
InChIKeyKUOUKZQKDZIULR-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
CID 53347420
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine (CID 4715742) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine is Brc1ccc(OCc2ccccc2)c(CNCCc2ccccc2)c1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine?
The InChIKey is KUOUKZQKDZIULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO/c23-21-11-12-22(25-17-19-9-5-2-6-10-19)20(15-21)16-24-14-13-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16-17H2.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine has a molecular weight of 396.33 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 4715742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).