N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide

C14H21FN2O — CID 119405222

IUPACN-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
SMILESCC(CCc1cccc(F)c1)C(=O)NCCCN
InChIInChI=1S/C14H21FN2O/c1-11(14(18)17-9-3-8-16)6-7-12-4-2-5-13(15)10-12/h2,4-5,10-11H,3,6-9,16H2,1H3,(H,17,18)
InChIKeyZCWDXCJAGMFFDA-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.86
Rot. Bonds7

About N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide

N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide (PubChem CID 119405222) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
PubChem CID119405222
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC NameN-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
SMILESCC(CCc1cccc(F)c1)C(=O)NCCCN
InChIInChI=1S/C14H21FN2O/c1-11(14(18)17-9-3-8-16)6-7-12-4-2-5-13(15)10-12/h2,4-5,10-11H,3,6-9,16H2,1H3,(H,17,18)
InChIKeyZCWDXCJAGMFFDA-UHFFFAOYSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.86
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

N-(3-aminopropyl)-4-(2-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119405746
N-(1-amino-4-methylpentan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119585743
N-(3-aminopropyl)-2-(3-fluorophenyl)acetamide
CID 24690236
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-2-methylbutanamide
CID 111477260
N-[(2R)-2-(ethylamino)propyl]-4-(3-fluorophenyl)-2-methylbutanamide
CID 120652249
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119605825
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
N-(3-aminopropyl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119408534
5-amino-N-[2-(3-fluorophenyl)ethyl]hexanamide
CID 82849123
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
N-(5-amino-2-methylphenyl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 120568045

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide?
The IUPAC name of N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide (CID 119405222) is N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide.
What is the SMILES notation for N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide?
The canonical SMILES for N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide is CC(CCc1cccc(F)c1)C(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide?
The InChIKey is ZCWDXCJAGMFFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11(14(18)17-9-3-8-16)6-7-12-4-2-5-13(15)10-12/h2,4-5,10-11H,3,6-9,16H2,1H3,(H,17,18).
What are the key properties of N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide?
N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide has a molecular weight of 252.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide is sourced from PubChem (CID 119405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).