2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate

C11H17N3O3 — CID 131700851

IUPAC2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
SMILESCCN(CCO[N+](=O)[O-])c1ccc(N)c(C)c1
InChIInChI=1S/C11H17N3O3/c1-3-13(6-7-17-14(15)16)10-4-5-11(12)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyDQRQDKWCKCOKBL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate

2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate (PubChem CID 131700851) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate.

Molecular Properties

Compound Name2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
PubChem CID131700851
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
SMILESCCN(CCO[N+](=O)[O-])c1ccc(N)c(C)c1
InChIInChI=1S/C11H17N3O3/c1-3-13(6-7-17-14(15)16)10-4-5-11(12)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyDQRQDKWCKCOKBL-UHFFFAOYSA-N
XLogP1.61
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-N-ethyl-2-methyl-4-N-(2-trimethylsilyloxyethyl)benzene-1,4-diamine
CID 91723976
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
1-amino-4-[ethyl-[2-[methyl(sulfino)amino]ethyl]amino]-2-methylbenzene
CID 22075016
2-(4-amino-N-ethyl-3-methylanilino)acetamide
CID 54103671
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
CID 89352513
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate?
The IUPAC name of 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate (CID 131700851) is 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate.
What is the SMILES notation for 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate?
The canonical SMILES for 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate is CCN(CCO[N+](=O)[O-])c1ccc(N)c(C)c1.
What is the InChIKey of 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate?
The InChIKey is DQRQDKWCKCOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-13(6-7-17-14(15)16)10-4-5-11(12)9(2)8-10/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate?
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate has a molecular weight of 239.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate is sourced from PubChem (CID 131700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).