1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine

C14H21FN2O — CID 134433301

IUPAC1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine
SMILESC=C(NCc1ccc(F)cc1)C(C)CNOCC
InChIInChI=1S/C14H21FN2O/c1-4-18-17-9-11(2)12(3)16-10-13-5-7-14(15)8-6-13/h5-8,11,16-17H,3-4,9-10H2,1-2H3
InChIKeyKSJAVARWLNMUPC-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.61
Rot. Bonds8

About 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine

1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine (PubChem CID 134433301) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine
PubChem CID134433301
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine
SMILESC=C(NCc1ccc(F)cc1)C(C)CNOCC
InChIInChI=1S/C14H21FN2O/c1-4-18-17-9-11(2)12(3)16-10-13-5-7-14(15)8-6-13/h5-8,11,16-17H,3-4,9-10H2,1-2H3
InChIKeyKSJAVARWLNMUPC-UHFFFAOYSA-N
XLogP2.61
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-Fluoro-benzyl)-N,N-dimethyl-propane-1,3-diamine
CID 3154229
n-(4-Fluorobenzyl)-o-isobutyl-hydroxylamine
CID 21947412
(3-Ethoxypropyl)[(4-fluorophenyl)methyl]amine
CID 4716365
N1-(4-Fluorobenzyl)-N3,N3-dimethylpropane-1,3-diamine
CID 3154227
N-(4-fluorobenzyl)-N'-methylpropane-1,3-diamine
CID 4720014
N-benzyl-t-butylamine oxide
CID 17947325
Ethoxybenzyl diethylenetriamine
CID 57348311
[3-(Diethylamino)propyl][(2-fluorophenyl)methyl]amine
CID 4648996
(3-Ethoxypropyl)[(2-fluorophenyl)methyl]amine
CID 4719419
(2S)-N-[(4-fluorophenyl)methyl]-1-methoxypropan-2-amine
CID 872123
(4-Fluoro-benzyl)-(2-methoxy-1-methyl-ethyl)-amine
CID 2853097
N-(4-fluorobenzyl)-3-methoxypropan-1-amine
CID 3740032

Frequently Asked Questions

What is the IUPAC name of 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine?
The IUPAC name of 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine (CID 134433301) is 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine.
What is the SMILES notation for 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine?
The canonical SMILES for 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine is C=C(NCc1ccc(F)cc1)C(C)CNOCC.
What is the InChIKey of 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine?
The InChIKey is KSJAVARWLNMUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-4-18-17-9-11(2)12(3)16-10-13-5-7-14(15)8-6-13/h5-8,11,16-17H,3-4,9-10H2,1-2H3.
What are the key properties of 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine?
1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine has a molecular weight of 252.33 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethoxy-3-N-[(4-fluorophenyl)methyl]-2-methylbut-3-ene-1,3-diamine is sourced from PubChem (CID 134433301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).