2-amino-12-(4-nitrophenoxy)dodecanoic acid

C18H28N2O5 — CID 145451105

IUPAC2-amino-12-(4-nitrophenoxy)dodecanoic acid
SMILESNC(CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H28N2O5/c19-17(18(21)22)9-7-5-3-1-2-4-6-8-14-25-16-12-10-15(11-13-16)20(23)24/h10-13,17H,1-9,14,19H2,(H,21,22)
InChIKeyJDTIHDLMLKQXRT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.90
Rot. Bonds14

About 2-amino-12-(4-nitrophenoxy)dodecanoic acid

2-amino-12-(4-nitrophenoxy)dodecanoic acid (PubChem CID 145451105) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-amino-12-(4-nitrophenoxy)dodecanoic acid.

Molecular Properties

Compound Name2-amino-12-(4-nitrophenoxy)dodecanoic acid
PubChem CID145451105
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name2-amino-12-(4-nitrophenoxy)dodecanoic acid
SMILESNC(CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C18H28N2O5/c19-17(18(21)22)9-7-5-3-1-2-4-6-8-14-25-16-12-10-15(11-13-16)20(23)24/h10-13,17H,1-9,14,19H2,(H,21,22)
InChIKeyJDTIHDLMLKQXRT-UHFFFAOYSA-N
XLogP3.90
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
1-nitro-4-octadecoxybenzene
CID 4258205
3-hydroxy-5-(4-nitrophenoxy)pentanoic acid
CID 18767504
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
3-(4-nitrophenoxy)propanoate
CID 6993075
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221

Frequently Asked Questions

What is the IUPAC name of 2-amino-12-(4-nitrophenoxy)dodecanoic acid?
The IUPAC name of 2-amino-12-(4-nitrophenoxy)dodecanoic acid (CID 145451105) is 2-amino-12-(4-nitrophenoxy)dodecanoic acid.
What is the SMILES notation for 2-amino-12-(4-nitrophenoxy)dodecanoic acid?
The canonical SMILES for 2-amino-12-(4-nitrophenoxy)dodecanoic acid is NC(CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-amino-12-(4-nitrophenoxy)dodecanoic acid?
The InChIKey is JDTIHDLMLKQXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c19-17(18(21)22)9-7-5-3-1-2-4-6-8-14-25-16-12-10-15(11-13-16)20(23)24/h10-13,17H,1-9,14,19H2,(H,21,22).
What are the key properties of 2-amino-12-(4-nitrophenoxy)dodecanoic acid?
2-amino-12-(4-nitrophenoxy)dodecanoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-12-(4-nitrophenoxy)dodecanoic acid is sourced from PubChem (CID 145451105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).