[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate

C16H17BrN2O3 — CID 23308745

IUPAC[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate
SMILESCOc1ccccc1CC(N)NOC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O3/c1-21-14-8-3-2-5-11(14)10-15(18)19-22-16(20)12-6-4-7-13(17)9-12/h2-9,15,19H,10,18H2,1H3
InChIKeyDCUXMVAXNRIIHY-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.65
Rot. Bonds6

About [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate

[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate (PubChem CID 23308745) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate
PubChem CID23308745
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate
SMILESCOc1ccccc1CC(N)NOC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O3/c1-21-14-8-3-2-5-11(14)10-15(18)19-22-16(20)12-6-4-7-13(17)9-12/h2-9,15,19H,10,18H2,1H3
InChIKeyDCUXMVAXNRIIHY-UHFFFAOYSA-N
XLogP2.65
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 2-bromobenzoate
CID 23308770
1-(3-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261796
1-(4-bromo-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602156
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
1-(2-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261607
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
2-(3-bromophenyl)-3-(2-methoxyphenyl)propan-1-amine
CID 79443596
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288
1-(4-bromo-2-chlorophenyl)-2-(2-methoxyphenyl)ethanamine
CID 61079999

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate?
The IUPAC name of [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate (CID 23308745) is [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate.
What is the SMILES notation for [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate?
The canonical SMILES for [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate is COc1ccccc1CC(N)NOC(=O)c1cccc(Br)c1.
What is the InChIKey of [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate?
The InChIKey is DCUXMVAXNRIIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-21-14-8-3-2-5-11(14)10-15(18)19-22-16(20)12-6-4-7-13(17)9-12/h2-9,15,19H,10,18H2,1H3.
What are the key properties of [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate?
[[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate has a molecular weight of 365.23 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(2-methoxyphenyl)ethyl]amino] 3-bromobenzoate is sourced from PubChem (CID 23308745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).