2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H21BrN2O3 — CID 107425881

IUPAC2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CCOc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-16(2)6-7-17(11-14(18)19)8-9-20-13-5-3-4-12(15)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyMHIBXCFMCBAHTF-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.78
Rot. Bonds9

About 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425881) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425881
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CCOc1cccc(Br)c1)CC(=O)O
InChIInChI=1S/C14H21BrN2O3/c1-16(2)6-7-17(11-14(18)19)8-9-20-13-5-3-4-12(15)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyMHIBXCFMCBAHTF-UHFFFAOYSA-N
XLogP1.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
2-[2-(3-bromophenoxy)ethyl-cyclopentylamino]acetic acid
CID 60834612
2-[2-(3-bromophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60694299
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
2-[2-(dimethylamino)ethyl-[2-(2-methoxyphenoxy)ethyl]amino]acetic acid
CID 107425771
N-[2-(3-bromophenoxy)ethyl]-N-butylbutan-1-amine
CID 55026914
ethyl N-[2-[2-(3-bromophenoxy)ethyl-ethylamino]acetyl]carbamate
CID 8792071
3-(3-bromophenoxy)-N,N-bis(2-methoxyethyl)propanamide
CID 55348926
2-[2-(3-bromophenoxy)ethyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 60697432
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
methyl 4-[2-(3-bromophenoxy)ethyl-methylamino]butanoate
CID 62012123
3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 54971448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425881) is 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CCOc1cccc(Br)c1)CC(=O)O.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is MHIBXCFMCBAHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-16(2)6-7-17(11-14(18)19)8-9-20-13-5-3-4-12(15)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 345.24 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).