methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate

C13H17ClN2O4 — CID 62011907

IUPACmethyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-15(7-3-4-13(17)20-2)9-10-5-6-11(16(18)19)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDHVADXSAJNWTTR-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.63
Rot. Bonds7

About methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate

methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate (PubChem CID 62011907) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
PubChem CID62011907
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Namemethyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-15(7-3-4-13(17)20-2)9-10-5-6-11(16(18)19)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyDHVADXSAJNWTTR-UHFFFAOYSA-N
XLogP2.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate (CID 62011907) is methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate?
The InChIKey is DHVADXSAJNWTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-15(7-3-4-13(17)20-2)9-10-5-6-11(16(18)19)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate?
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate has a molecular weight of 300.74 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 62011907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).