2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid

C12H15ClN2O4 — CID 82215741

IUPAC2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
SMILESCc1ccc(C(Cl)CN(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8-3-4-9(5-11(8)15(18)19)10(13)6-14(2)7-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyMZXBTPGADSWHMM-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.20
Rot. Bonds6

About 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid

2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid (PubChem CID 82215741) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
PubChem CID82215741
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
SMILESCc1ccc(C(Cl)CN(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8-3-4-9(5-11(8)15(18)19)10(13)6-14(2)7-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyMZXBTPGADSWHMM-UHFFFAOYSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 82215737
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
CID 82215444
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
N-[2-chloro-2-(4-methoxy-3-nitrophenyl)ethyl]-N-methylbutan-1-amine
CID 82215276
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid (CID 82215741) is 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid is Cc1ccc(C(Cl)CN(C)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid?
The InChIKey is MZXBTPGADSWHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8-3-4-9(5-11(8)15(18)19)10(13)6-14(2)7-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid?
2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid has a molecular weight of 286.72 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid is sourced from PubChem (CID 82215741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).