N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide

C16H22F3N3O2 — CID 120604853

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
SMILESCCN(CC)C(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-3-22(4-2)15(24)6-5-14(23)21-13-8-11(10-20)7-12(9-13)16(17,18)19/h7-9H,3-6,10,20H2,1-2H3,(H,21,23)
InChIKeyHMIAMDKPZQIPRU-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.75
Rot. Bonds7

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide (PubChem CID 120604853) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
PubChem CID120604853
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
SMILESCCN(CC)C(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-3-22(4-2)15(24)6-5-14(23)21-13-8-11(10-20)7-12(9-13)16(17,18)19/h7-9H,3-6,10,20H2,1-2H3,(H,21,23)
InChIKeyHMIAMDKPZQIPRU-UHFFFAOYSA-N
XLogP2.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 120605606
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylanilino)acetamide
CID 120604571

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide (CID 120604853) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide is CCN(CC)C(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide?
The InChIKey is HMIAMDKPZQIPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-3-22(4-2)15(24)6-5-14(23)21-13-8-11(10-20)7-12(9-13)16(17,18)19/h7-9H,3-6,10,20H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide has a molecular weight of 345.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide is sourced from PubChem (CID 120604853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).