tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate

C14H20ClNO2 — CID 106817005

IUPACtert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
SMILESCc1ccc(CNCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10-5-6-11(7-12(10)15)8-16-9-13(17)18-14(2,3)4/h5-7,16H,8-9H2,1-4H3
InChIKeyXHIIASUXDPQBFT-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate

tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate (PubChem CID 106817005) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
PubChem CID106817005
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
SMILESCc1ccc(CNCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-10-5-6-11(7-12(10)15)8-16-9-13(17)18-14(2,3)4/h5-7,16H,8-9H2,1-4H3
InChIKeyXHIIASUXDPQBFT-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl 2-[(3-bromo-4-fluorophenyl)methylamino]acetate
CID 78994243
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 55137911
1-[(3-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106816878
tert-butyl 2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]acetate
CID 81462941
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate (CID 106817005) is tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate is Cc1ccc(CNCC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate?
The InChIKey is XHIIASUXDPQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10-5-6-11(7-12(10)15)8-16-9-13(17)18-14(2,3)4/h5-7,16H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate?
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate has a molecular weight of 269.77 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate is sourced from PubChem (CID 106817005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).