N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine

C15H25FN2O — CID 115200177

IUPACN'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(CCNCC(C)(C)CN)cc1F
InChIInChI=1S/C15H25FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyCROROMYYXDPDNE-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.34
Rot. Bonds8

About N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine

N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 115200177) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID115200177
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC NameN'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(CCNCC(C)(C)CN)cc1F
InChIInChI=1S/C15H25FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,10-11,17H2,1-3H3
InChIKeyCROROMYYXDPDNE-UHFFFAOYSA-N
XLogP2.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234230
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 95447001
2-(4-ethoxy-3-fluorophenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261118
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]ethanol
CID 98014591
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115244309
N'-[2-(4-ethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200137
N'-[2-(3,4-dimethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200140
5-(4-ethoxy-3-fluorophenyl)-2-methylpentan-2-amine
CID 116925225
4-amino-N-[2-(4-ethoxy-3-fluorophenyl)ethyl]butanamide
CID 115155420
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine (CID 115200177) is N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine is CCOc1ccc(CCNCC(C)(C)CN)cc1F.
What is the InChIKey of N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is CROROMYYXDPDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-4-19-14-6-5-12(9-13(14)16)7-8-18-11-15(2,3)10-17/h5-6,9,18H,4,7-8,10-11,17H2,1-3H3.
What are the key properties of N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine?
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 115200177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).