1-(2-nitrophenyl)ethyl 11-aminoundecanoate

C19H30N2O4 — CID 67761867

IUPAC1-(2-nitrophenyl)ethyl 11-aminoundecanoate
SMILESCC(OC(=O)CCCCCCCCCCN)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O4/c1-16(17-12-9-10-13-18(17)21(23)24)25-19(22)14-8-6-4-2-3-5-7-11-15-20/h9-10,12-13,16H,2-8,11,14-15,20H2,1H3
InChIKeyBYXFEPMTMSRHKO-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.67
Rot. Bonds13

About 1-(2-nitrophenyl)ethyl 11-aminoundecanoate

1-(2-nitrophenyl)ethyl 11-aminoundecanoate (PubChem CID 67761867) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl 11-aminoundecanoate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl 11-aminoundecanoate
PubChem CID67761867
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name1-(2-nitrophenyl)ethyl 11-aminoundecanoate
SMILESCC(OC(=O)CCCCCCCCCCN)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O4/c1-16(17-12-9-10-13-18(17)21(23)24)25-19(22)14-8-6-4-2-3-5-7-11-15-20/h9-10,12-13,16H,2-8,11,14-15,20H2,1H3
InChIKeyBYXFEPMTMSRHKO-UHFFFAOYSA-N
XLogP4.67
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
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

bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
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1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 60611582
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
CID 118380469
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl 11-aminoundecanoate?
The IUPAC name of 1-(2-nitrophenyl)ethyl 11-aminoundecanoate (CID 67761867) is 1-(2-nitrophenyl)ethyl 11-aminoundecanoate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl 11-aminoundecanoate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl 11-aminoundecanoate is CC(OC(=O)CCCCCCCCCCN)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl 11-aminoundecanoate?
The InChIKey is BYXFEPMTMSRHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-16(17-12-9-10-13-18(17)21(23)24)25-19(22)14-8-6-4-2-3-5-7-11-15-20/h9-10,12-13,16H,2-8,11,14-15,20H2,1H3.
What are the key properties of 1-(2-nitrophenyl)ethyl 11-aminoundecanoate?
1-(2-nitrophenyl)ethyl 11-aminoundecanoate has a molecular weight of 350.46 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl 11-aminoundecanoate is sourced from PubChem (CID 67761867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).