N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine

C15H25N3O3 — CID 103894496

IUPACN'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
SMILESCCOc1cc(NCCN(C)C(C)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-12(3)17(4)10-9-16-13-7-8-14(18(19)20)15(11-13)21-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyYKCGAXNURMYWRB-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.14
Rot. Bonds9

About N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine

N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine (PubChem CID 103894496) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
PubChem CID103894496
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
SMILESCCOc1cc(NCCN(C)C(C)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-12(3)17(4)10-9-16-13-7-8-14(18(19)20)15(11-13)21-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3
InChIKeyYKCGAXNURMYWRB-UHFFFAOYSA-N
XLogP3.14
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine (CID 103894496) is N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine is CCOc1cc(NCCN(C)C(C)CC)ccc1[N+](=O)[O-].
What is the InChIKey of N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine?
The InChIKey is YKCGAXNURMYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-12(3)17(4)10-9-16-13-7-8-14(18(19)20)15(11-13)21-6-2/h7-8,11-12,16H,5-6,9-10H2,1-4H3.
What are the key properties of N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine?
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 103894496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).