2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid

C15H20N2O4 — CID 104825944

IUPAC2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)N(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC1CC1
InChIInChI=1S/C15H20N2O4/c1-10(2)16(8-11-6-7-11)9-12-4-3-5-13(17(20)21)14(12)15(18)19/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyKABYJMOJORCUET-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.91
Rot. Bonds7

About 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid

2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 104825944) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID104825944
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)N(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC1CC1
InChIInChI=1S/C15H20N2O4/c1-10(2)16(8-11-6-7-11)9-12-4-3-5-13(17(20)21)14(12)15(18)19/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyKABYJMOJORCUET-UHFFFAOYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.91
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

2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104826005
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 104825944) is 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid is CC(C)N(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC1CC1.
What is the InChIKey of 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is KABYJMOJORCUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)16(8-11-6-7-11)9-12-4-3-5-13(17(20)21)14(12)15(18)19/h3-5,10-11H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).