2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene

C16H20FN3 — CID 143342012

IUPAC2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene
SMILESC=C.C=C1C(=C)C(NCc2cc(CN)ccc2F)=C1N
InChIInChI=1S/C14H16FN3.C2H4/c1-8-9(2)14(13(8)17)18-7-11-5-10(6-16)3-4-12(11)15;1-2/h3-5,18H,1-2,6-7,16-17H2;1-2H2
InChIKeyREILVQZQMBDGDC-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.47
Rot. Bonds4

About 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene

2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene (PubChem CID 143342012) has the molecular formula C16H20FN3 and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene.

Molecular Properties

Compound Name2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene
PubChem CID143342012
Molecular FormulaC16H20FN3
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Name2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene
SMILESC=C.C=C1C(=C)C(NCc2cc(CN)ccc2F)=C1N
InChIInChI=1S/C14H16FN3.C2H4/c1-8-9(2)14(13(8)17)18-7-11-5-10(6-16)3-4-12(11)15;1-2/h3-5,18H,1-2,6-7,16-17H2;1-2H2
InChIKeyREILVQZQMBDGDC-UHFFFAOYSA-N
XLogP2.47
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 59298372
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;hydrochloride
CID 162334292
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
[3-[(2,5-difluorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 63269028
(3-ethyl-4-propylphenyl)methanamine;2-methyl-3,4-dimethylidenecyclobuten-1-amine
CID 145471774
[4-fluoro-3-(2-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 28996271
1-[[5-(aminomethyl)-2-fluorophenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79382406
[4-fluoro-3-[(2-fluorophenyl)methoxymethyl]phenyl]methanamine
CID 63934665
3-amino-4-[[2-fluoro-5-(methylaminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 143345674
5-(aminomethyl)-2-fluoro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28716292

Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene?
The IUPAC name of 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene (CID 143342012) is 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene.
What is the SMILES notation for 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene?
The canonical SMILES for 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene is C=C.C=C1C(=C)C(NCc2cc(CN)ccc2F)=C1N.
What is the InChIKey of 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene?
The InChIKey is REILVQZQMBDGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3.C2H4/c1-8-9(2)14(13(8)17)18-7-11-5-10(6-16)3-4-12(11)15;1-2/h3-5,18H,1-2,6-7,16-17H2;1-2H2.
What are the key properties of 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene?
2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene has a molecular weight of 273.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3,4-dimethylidenecyclobutene-1,2-diamine;ethene is sourced from PubChem (CID 143342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).