N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride

C14H20ClF3N2O — CID 119405227

IUPACN-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
SMILESCC(CC(=O)NCCCN)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-10(8-13(20)19-7-3-6-18)11-4-2-5-12(9-11)14(15,16)17;/h2,4-5,9-10H,3,6-8,18H2,1H3,(H,19,20);1H
InChIKeyOOYQPXLYFXCDGM-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.09
Rot. Bonds6

About N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride

N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride (PubChem CID 119405227) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
PubChem CID119405227
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC NameN-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
SMILESCC(CC(=O)NCCCN)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19F3N2O.ClH/c1-10(8-13(20)19-7-3-6-18)11-4-2-5-12(9-11)14(15,16)17;/h2,4-5,9-10H,3,6-8,18H2,1H3,(H,19,20);1H
InChIKeyOOYQPXLYFXCDGM-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide;hydrochloride
CID 119405880
(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
CID 111486072
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
N-(1-aminopropan-2-yl)-N-methyl-3-[3-(trifluoromethyl)phenyl]butanamide
CID 119581679
N-(3-aminopropyl)-3-(4-methoxyphenyl)butanamide
CID 119407461
N-(3-aminopropyl)-3-(2,3-dichlorophenyl)butanamide
CID 141089706

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride (CID 119405227) is N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride is CC(CC(=O)NCCCN)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride?
The InChIKey is OOYQPXLYFXCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O.ClH/c1-10(8-13(20)19-7-3-6-18)11-4-2-5-12(9-11)14(15,16)17;/h2,4-5,9-10H,3,6-8,18H2,1H3,(H,19,20);1H.
What are the key properties of N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride?
N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119405227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).