N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine

C15H21FN2 — CID 54969217

IUPACN-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)Cc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H21FN2/c1-4-12(2)18(3)11-14-8-7-13(6-5-9-17)10-15(14)16/h7-8,10,12H,4,9,11,17H2,1-3H3
InChIKeyGIBDGUVFCDTTQJ-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.37
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine

N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine (PubChem CID 54969217) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
PubChem CID54969217
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)Cc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H21FN2/c1-4-12(2)18(3)11-14-8-7-13(6-5-9-17)10-15(14)16/h7-8,10,12H,4,9,11,17H2,1-3H3
InChIKeyGIBDGUVFCDTTQJ-UHFFFAOYSA-N
XLogP2.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-(cyclopropylmethyl)cyclopropanamine
CID 64522605
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine (CID 54969217) is N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine is CCC(C)N(C)Cc1ccc(C#CCN)cc1F.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine?
The InChIKey is GIBDGUVFCDTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-4-12(2)18(3)11-14-8-7-13(6-5-9-17)10-15(14)16/h7-8,10,12H,4,9,11,17H2,1-3H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine?
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine has a molecular weight of 248.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine is sourced from PubChem (CID 54969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).