tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate

C21H28N2O3 — CID 174734981

IUPACtert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
SMILESCOc1ccccc1C(CNC(=O)OC(C)(C)C)Cc1cccc(N)c1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-14-16(12-15-8-7-9-17(22)13-15)18-10-5-6-11-19(18)25-4/h5-11,13,16H,12,14,22H2,1-4H3,(H,23,24)
InChIKeyKWOMWGKJXOHTEJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate

tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate (PubChem CID 174734981) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
PubChem CID174734981
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
SMILESCOc1ccccc1C(CNC(=O)OC(C)(C)C)Cc1cccc(N)c1
InChIInChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-14-16(12-15-8-7-9-17(22)13-15)18-10-5-6-11-19(18)25-4/h5-11,13,16H,12,14,22H2,1-4H3,(H,23,24)
InChIKeyKWOMWGKJXOHTEJ-UHFFFAOYSA-N
XLogP4.13
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.13
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

3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276903
tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate
CID 174734745
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
tert-butyl N-[2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 91280373
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[2-[1-(2-methoxyphenyl)propylamino]propyl]carbamate
CID 103388310
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
2-(3-aminophenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 28711954
2-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 28711930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate (CID 174734981) is tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate is COc1ccccc1C(CNC(=O)OC(C)(C)C)Cc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate?
The InChIKey is KWOMWGKJXOHTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)26-20(24)23-14-16(12-15-8-7-9-17(22)13-15)18-10-5-6-11-19(18)25-4/h5-11,13,16H,12,14,22H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate?
tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate is sourced from PubChem (CID 174734981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).