2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid

C13H17ClN2O4 — CID 62102432

IUPAC2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-9(2)15(8-13(17)18)7-10-4-5-11(14)6-12(10)16(19)20/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyOBIFATKUEXVWCQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.93
Rot. Bonds7

About 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid

2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid (PubChem CID 62102432) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
PubChem CID62102432
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-9(2)15(8-13(17)18)7-10-4-5-11(14)6-12(10)16(19)20/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyOBIFATKUEXVWCQ-UHFFFAOYSA-N
XLogP2.93
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 62101944
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 88625896
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-[butan-2-yl-[(3,5-dichlorophenyl)methyl]amino]acetic acid
CID 65057535
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid (CID 62102432) is 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is OBIFATKUEXVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-9(2)15(8-13(17)18)7-10-4-5-11(14)6-12(10)16(19)20/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid?
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 300.74 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 62102432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).