3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid

C13H17ClN2O4 — CID 62827100

IUPAC3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-15(9(2)6-13(17)18)8-10-4-5-11(16(19)20)7-12(10)14/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyPUAUGOLMBKWOBM-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.93
Rot. Bonds7

About 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid

3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid (PubChem CID 62827100) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
PubChem CID62827100
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-3-15(9(2)6-13(17)18)8-10-4-5-11(16(19)20)7-12(10)14/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyPUAUGOLMBKWOBM-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

1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 62826348

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid (CID 62827100) is 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1ccc([N+](=O)[O-])cc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is PUAUGOLMBKWOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-15(9(2)6-13(17)18)8-10-4-5-11(16(19)20)7-12(10)14/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid?
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic 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 3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).