tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate

C16H24Cl2N2O3 — CID 141015684

IUPACtert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1CNCCCN
InChIInChI=1S/C16H24Cl2N2O3/c1-16(2,3)23-14(21)10-22-15-11(9-20-6-4-5-19)7-12(17)8-13(15)18/h7-8,20H,4-6,9-10,19H2,1-3H3
InChIKeyLRLVKMIUSWHQOD-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate

tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate (PubChem CID 141015684) has the molecular formula C16H24Cl2N2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate
PubChem CID141015684
Molecular FormulaC16H24Cl2N2O3
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Nametert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1CNCCCN
InChIInChI=1S/C16H24Cl2N2O3/c1-16(2,3)23-14(21)10-22-15-11(9-20-6-4-5-19)7-12(17)8-13(15)18/h7-8,20H,4-6,9-10,19H2,1-3H3
InChIKeyLRLVKMIUSWHQOD-UHFFFAOYSA-N
XLogP3.15
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
ethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetate
CID 63057969
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetamide;hydrochloride
CID 6473566
tert-butyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetate
CID 81462864
2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43515791
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
N-(cyanomethyl)-2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]acetamide
CID 60888684
2-[2-(2-aminoethyl)-4,6-dichlorophenoxy]-N-methylacetamide
CID 54931009
2-[2,4-dichloro-6-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 6473574
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
N-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
CID 81107142
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate (CID 141015684) is tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate is CC(C)(C)OC(=O)COc1c(Cl)cc(Cl)cc1CNCCCN.
What is the InChIKey of tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate?
The InChIKey is LRLVKMIUSWHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2O3/c1-16(2,3)23-14(21)10-22-15-11(9-20-6-4-5-19)7-12(17)8-13(15)18/h7-8,20H,4-6,9-10,19H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate?
tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate has a molecular weight of 363.29 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3-aminopropylamino)methyl]-4,6-dichlorophenoxy]acetate is sourced from PubChem (CID 141015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).