1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine

C13H20FN3O — CID 114399471

IUPAC1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCCN1CCOC(CNc2cccc(F)c2N)C1
InChIInChI=1S/C13H20FN3O/c1-2-17-6-7-18-10(9-17)8-16-12-5-3-4-11(14)13(12)15/h3-5,10,16H,2,6-9,15H2,1H3
InChIKeyZQZCXNKODLTQFH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.54
Rot. Bonds4

About 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine

1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine (PubChem CID 114399471) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine
PubChem CID114399471
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCCN1CCOC(CNc2cccc(F)c2N)C1
InChIInChI=1S/C13H20FN3O/c1-2-17-6-7-18-10(9-17)8-16-12-5-3-4-11(14)13(12)15/h3-5,10,16H,2,6-9,15H2,1H3
InChIKeyZQZCXNKODLTQFH-UHFFFAOYSA-N
XLogP1.54
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoro-2-methylaniline
CID 79166538
2-amino-3-[(4-ethylmorpholin-2-yl)methylamino]benzonitrile
CID 114399276
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoroaniline
CID 79166710
2-(difluoromethylsulfanyl)-N-[(4-ethylmorpholin-2-yl)methyl]aniline
CID 79164197
2-chloro-N-[(4-ethylmorpholin-2-yl)methyl]-4-fluoroaniline
CID 79164853
4-N-[(4-ethylmorpholin-2-yl)methyl]pyridine-3,4-diamine
CID 114399235
N-[(4-ethylmorpholin-2-yl)methyl]-3,4,5-trifluoroaniline
CID 79165761
4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
CID 78952508
N-[(4-ethylmorpholin-2-yl)methyl]pyridin-4-amine
CID 114400660
2-[(4-ethylmorpholin-2-yl)methylamino]-6-ethylsulfanylbenzonitrile
CID 114400094
N-[(4-ethylmorpholin-2-yl)methyl]quinolin-4-amine
CID 115620947
N-[(4-ethylmorpholin-2-yl)methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 115619054

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine (CID 114399471) is 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine is CCN1CCOC(CNc2cccc(F)c2N)C1.
What is the InChIKey of 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is ZQZCXNKODLTQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-2-17-6-7-18-10(9-17)8-16-12-5-3-4-11(14)13(12)15/h3-5,10,16H,2,6-9,15H2,1H3.
What are the key properties of 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine?
1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine has a molecular weight of 253.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethylmorpholin-2-yl)methyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114399471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).