N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine

C13H21FN2O — CID 115206242

IUPACN-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCCOc1ccc(NCCNC(C)C)cc1F
InChIInChI=1S/C13H21FN2O/c1-4-17-13-6-5-11(9-12(13)14)16-8-7-15-10(2)3/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyPIXNAWNPZPPDJJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.63
Rot. Bonds7

About N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine

N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 115206242) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID115206242
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC NameN-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCCOc1ccc(NCCNC(C)C)cc1F
InChIInChI=1S/C13H21FN2O/c1-4-17-13-6-5-11(9-12(13)14)16-8-7-15-10(2)3/h5-6,9-10,15-16H,4,7-8H2,1-3H3
InChIKeyPIXNAWNPZPPDJJ-UHFFFAOYSA-N
XLogP2.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-3-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 115733830
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222000
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine (CID 115206242) is N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine is CCOc1ccc(NCCNC(C)C)cc1F.
What is the InChIKey of N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is PIXNAWNPZPPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-17-13-6-5-11(9-12(13)14)16-8-7-15-10(2)3/h5-6,9-10,15-16H,4,7-8H2,1-3H3.
What are the key properties of N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine?
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 115206242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).