N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine

C21H29BrN2O2 — CID 70471616

IUPACN-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
SMILESCNCCOc1ccc(CC(C)NCC(OC)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H29BrN2O2/c1-16(13-17-7-9-20(10-8-17)26-12-11-23-2)24-15-21(25-3)18-5-4-6-19(22)14-18/h4-10,14,16,21,23-24H,11-13,15H2,1-3H3
InChIKeyOLXHXBKFBXCFMF-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.96
Rot. Bonds11

About N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine

N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine (PubChem CID 70471616) has the molecular formula C21H29BrN2O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
PubChem CID70471616
Molecular FormulaC21H29BrN2O2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC NameN-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
SMILESCNCCOc1ccc(CC(C)NCC(OC)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H29BrN2O2/c1-16(13-17-7-9-20(10-8-17)26-12-11-23-2)24-15-21(25-3)18-5-4-6-19(22)14-18/h4-10,14,16,21,23-24H,11-13,15H2,1-3H3
InChIKeyOLXHXBKFBXCFMF-UHFFFAOYSA-N
XLogP3.96
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
CID 70468513
N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
CID 70458276
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]propanoate
CID 70479804
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
1-[4-[(3-bromophenyl)methoxy]phenyl]-N-ethylpropan-2-amine
CID 115494906
2-(3-bromophenyl)-N-ethyl-2-methoxyethanamine
CID 62107996
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde
CID 88718978
1-(3-bromophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 61064465
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine?
The IUPAC name of N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine (CID 70471616) is N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine is CNCCOc1ccc(CC(C)NCC(OC)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine?
The InChIKey is OLXHXBKFBXCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O2/c1-16(13-17-7-9-20(10-8-17)26-12-11-23-2)24-15-21(25-3)18-5-4-6-19(22)14-18/h4-10,14,16,21,23-24H,11-13,15H2,1-3H3.
What are the key properties of N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine?
N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine has a molecular weight of 421.38 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine is sourced from PubChem (CID 70471616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).