2-amino-1-(3,4-dioctoxyphenyl)ethanone

C24H41NO3 — CID 170860475

IUPAC2-amino-1-(3,4-dioctoxyphenyl)ethanone
SMILESCCCCCCCCOc1ccc(C(=O)CN)cc1OCCCCCCCC
InChIInChI=1S/C24H41NO3/c1-3-5-7-9-11-13-17-27-23-16-15-21(22(26)20-25)19-24(23)28-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20,25H2,1-2H3
InChIKeyJZCDFBUTNASIFG-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.31
Rot. Bonds18

About 2-amino-1-(3,4-dioctoxyphenyl)ethanone

2-amino-1-(3,4-dioctoxyphenyl)ethanone (PubChem CID 170860475) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-amino-1-(3,4-dioctoxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3,4-dioctoxyphenyl)ethanone
PubChem CID170860475
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name2-amino-1-(3,4-dioctoxyphenyl)ethanone
SMILESCCCCCCCCOc1ccc(C(=O)CN)cc1OCCCCCCCC
InChIInChI=1S/C24H41NO3/c1-3-5-7-9-11-13-17-27-23-16-15-21(22(26)20-25)19-24(23)28-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20,25H2,1-2H3
InChIKeyJZCDFBUTNASIFG-UHFFFAOYSA-N
XLogP6.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
4-methoxy-3-pentoxybenzamide
CID 82041442
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
3-amino-4-octoxybenzamide
CID 43448577

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dioctoxyphenyl)ethanone?
The IUPAC name of 2-amino-1-(3,4-dioctoxyphenyl)ethanone (CID 170860475) is 2-amino-1-(3,4-dioctoxyphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3,4-dioctoxyphenyl)ethanone?
The canonical SMILES for 2-amino-1-(3,4-dioctoxyphenyl)ethanone is CCCCCCCCOc1ccc(C(=O)CN)cc1OCCCCCCCC.
What is the InChIKey of 2-amino-1-(3,4-dioctoxyphenyl)ethanone?
The InChIKey is JZCDFBUTNASIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-3-5-7-9-11-13-17-27-23-16-15-21(22(26)20-25)19-24(23)28-18-14-12-10-8-6-4-2/h15-16,19H,3-14,17-18,20,25H2,1-2H3.
What are the key properties of 2-amino-1-(3,4-dioctoxyphenyl)ethanone?
2-amino-1-(3,4-dioctoxyphenyl)ethanone has a molecular weight of 391.60 g/mol, XLogP of 6.31, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dioctoxyphenyl)ethanone is sourced from PubChem (CID 170860475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).