1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone

C16H26N2O2 — CID 104528635

IUPAC1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
SMILESCCC(CC)N(CCOC)c1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C16H26N2O2/c1-5-13(6-2)18(9-10-20-4)14-7-8-15(12(3)19)16(17)11-14/h7-8,11,13H,5-6,9-10,17H2,1-4H3
InChIKeyMSZZWYZCFNJBLZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone

1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone (PubChem CID 104528635) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
PubChem CID104528635
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
SMILESCCC(CC)N(CCOC)c1ccc(C(C)=O)c(N)c1
InChIInChI=1S/C16H26N2O2/c1-5-13(6-2)18(9-10-20-4)14-7-8-15(12(3)19)16(17)11-14/h7-8,11,13H,5-6,9-10,17H2,1-4H3
InChIKeyMSZZWYZCFNJBLZ-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanone
CID 104528628
1-[2-amino-4-[bis(2-methoxyethyl)amino]phenyl]ethanone
CID 104528435
1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
[4-[2-methoxyethyl(pentan-3-yl)amino]-2-methylphenyl]methanol
CID 55038447
3-amino-2-[2-methoxyethyl(pentan-3-yl)amino]benzamide
CID 115934610
2-amino-4-[ethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 104500467
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 78935497
3-bromo-4-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 114060497
2-(4-acetyl-3-amino-N-methylanilino)-N-(2-methoxyethyl)acetamide
CID 104528615
2-bromo-4-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 107276165
1-N-(2-methoxyethyl)-4-methyl-1-N-propan-2-ylbenzene-1,3-diamine
CID 82948626
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone (CID 104528635) is 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone is CCC(CC)N(CCOC)c1ccc(C(C)=O)c(N)c1.
What is the InChIKey of 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone?
The InChIKey is MSZZWYZCFNJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-13(6-2)18(9-10-20-4)14-7-8-15(12(3)19)16(17)11-14/h7-8,11,13H,5-6,9-10,17H2,1-4H3.
What are the key properties of 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone?
1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone has a molecular weight of 278.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone is sourced from PubChem (CID 104528635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).