3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide

C16H18FN3O — CID 61111115

IUPAC3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C16H18FN3O/c1-10(11-3-5-13(17)6-4-11)20(2)16(21)12-7-14(18)9-15(19)8-12/h3-10H,18-19H2,1-2H3
InChIKeyKRTJHYRLDJOBRB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.82
Rot. Bonds3

About 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide

3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide (PubChem CID 61111115) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide
PubChem CID61111115
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C16H18FN3O/c1-10(11-3-5-13(17)6-4-11)20(2)16(21)12-7-14(18)9-15(19)8-12/h3-10H,18-19H2,1-2H3
InChIKeyKRTJHYRLDJOBRB-UHFFFAOYSA-N
XLogP2.82
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088
4-fluoro-N-[1-(4-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044668
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]-4-methoxy-N-methylbenzamide
CID 46419830
3,5-diamino-N-methyl-N-propan-2-ylbenzamide
CID 61089982
3,5-diamino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61114053
6-bromo-N-[1-(4-fluorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 66462106
N-[1-(4-fluorophenyl)ethyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51267108
(2R)-2-amino-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119275395
N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17413559
3-fluoro-N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 134054213
3-fluoro-N-[1-(4-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61043700
2,2-difluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 124671108

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide (CID 61111115) is 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide is CC(c1ccc(F)cc1)N(C)C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide?
The InChIKey is KRTJHYRLDJOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10(11-3-5-13(17)6-4-11)20(2)16(21)12-7-14(18)9-15(19)8-12/h3-10H,18-19H2,1-2H3.
What are the key properties of 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide?
3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide has a molecular weight of 287.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 61111115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).