N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide

C14H22FN3O3 — CID 61243362

IUPACN-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
SMILESNc1cc(NC(=O)CCCN(CCO)CCO)ccc1F
InChIInChI=1S/C14H22FN3O3/c15-12-4-3-11(10-13(12)16)17-14(21)2-1-5-18(6-8-19)7-9-20/h3-4,10,19-20H,1-2,5-9,16H2,(H,17,21)
InChIKeyCFQUYVQNVHVPRW-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.41
Rot. Bonds9

About N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide

N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide (PubChem CID 61243362) has the molecular formula C14H22FN3O3 and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
PubChem CID61243362
Molecular FormulaC14H22FN3O3
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC NameN-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
SMILESNc1cc(NC(=O)CCCN(CCO)CCO)ccc1F
InChIInChI=1S/C14H22FN3O3/c15-12-4-3-11(10-13(12)16)17-14(21)2-1-5-18(6-8-19)7-9-20/h3-4,10,19-20H,1-2,5-9,16H2,(H,17,21)
InChIKeyCFQUYVQNVHVPRW-UHFFFAOYSA-N
XLogP0.41
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-2-(dibutylamino)acetamide
CID 28982408
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide
CID 18071045
N-(3-amino-4-fluorophenyl)-4-[methyl(2-methylbutyl)amino]butanamide
CID 43295364
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
CID 61303441
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide (CID 61243362) is N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide is Nc1cc(NC(=O)CCCN(CCO)CCO)ccc1F.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide?
The InChIKey is CFQUYVQNVHVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3/c15-12-4-3-11(10-13(12)16)17-14(21)2-1-5-18(6-8-19)7-9-20/h3-4,10,19-20H,1-2,5-9,16H2,(H,17,21).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide?
N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide has a molecular weight of 299.35 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide is sourced from PubChem (CID 61243362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).