methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate

C16H17BrN2O2 — CID 2769706

IUPACmethyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-21-15(20)10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h2-9,16,19H,10,18H2,1H3
InChIKeyNLBCFSCFNDCVCB-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate

methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate (PubChem CID 2769706) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
PubChem CID2769706
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-21-15(20)10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h2-9,16,19H,10,18H2,1H3
InChIKeyNLBCFSCFNDCVCB-UHFFFAOYSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(6-bromo-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)acetate
CID 2862026
Methyl 2-(((2-benzamido-5-bromophenyl)(phenyl)methyl)amino)acetate
CID 2857769
Ethyl 2-{[(2-benzamido-5-bromophenyl)(phenyl)methyl]amino}acetate
CID 2861880
Methyl 2-(6-bromo-2-ethyl-4-phenyl-3,4-dihydroquinazolin-3-yl)acetate
CID 2862130
Ethyl 2-[[[5-bromo-2-(3-morpholin-4-ylpropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 2870485
{[(2-Benzenesulfonylamino-5-bromo-phenyl)-phenyl-methyl]-amino}-acetic acid methyl ester
CID 2874476
ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 2857770
N-[(2-amino-5-bromophenyl)(phenyl)methyl]glycine
CID 2861964
Methyl 2-(((5-bromo-2-(3-morpholinopropanamido)phenyl)(phenyl)methyl)amino)acetate
CID 2870482
Methyl 2-[[[5-bromo-2-[(4-methylphenyl)sulfonylamino]phenyl]-phenylmethyl]amino]acetate
CID 2862024
Ethyl 2-[[(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 2862045
Methyl 2-(6-bromo-2-methyl-4-phenyl-3,4-dihydroquinazolin-3-yl)acetate
CID 2862129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate (CID 2769706) is methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1N.
What is the InChIKey of methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate?
The InChIKey is NLBCFSCFNDCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-21-15(20)10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)18/h2-9,16,19H,10,18H2,1H3.
What are the key properties of methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate?
methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate has a molecular weight of 349.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-amino-5-bromophenyl)-phenylmethyl]amino]acetate is sourced from PubChem (CID 2769706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).