2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid

C15H22N2O4 — CID 103247330

IUPAC2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
SMILESCCCCCC(C)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-4-5-7-11(2)16-10-12-8-6-9-13(17(20)21)14(12)15(18)19/h6,8-9,11,16H,3-5,7,10H2,1-2H3,(H,18,19)
InChIKeyMTZZPADJFWSEOL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.35
Rot. Bonds9

About 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid

2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid (PubChem CID 103247330) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
PubChem CID103247330
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
SMILESCCCCCC(C)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-4-5-7-11(2)16-10-12-8-6-9-13(17(20)21)14(12)15(18)19/h6,8-9,11,16H,3-5,7,10H2,1-2H3,(H,18,19)
InChIKeyMTZZPADJFWSEOL-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
CID 61068301
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583

Frequently Asked Questions

What is the IUPAC name of 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid (CID 103247330) is 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid is CCCCCC(C)NCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid?
The InChIKey is MTZZPADJFWSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-5-7-11(2)16-10-12-8-6-9-13(17(20)21)14(12)15(18)19/h6,8-9,11,16H,3-5,7,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid?
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103247330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).