N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine

C14H16FN — CID 114414872

IUPACN-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H16FN/c1-3-10(2)16-14(11-4-5-11)12-6-8-13(15)9-7-12/h1,6-11,14,16H,4-5H2,2H3
InChIKeyGSBAUQZXGQNXHQ-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.89
Rot. Bonds4

About N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine

N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine (PubChem CID 114414872) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
PubChem CID114414872
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC NameN-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H16FN/c1-3-10(2)16-14(11-4-5-11)12-6-8-13(15)9-7-12/h1,6-11,14,16H,4-5H2,2H3
InChIKeyGSBAUQZXGQNXHQ-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
CID 113477133
(1R)-1-cyclohexyl-N-[cyclopropyl-(4-fluorophenyl)methyl]ethanamine
CID 81384662
N-[cyclopropyl-(4-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946052
(1R)-N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(4-fluorophenyl)ethanamine
CID 81351699
2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 106344221
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 43760606
(1R)-N-[cyclopropyl-(4-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369428
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
ethyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]propanoate
CID 61498267
N-[cyclopropyl-(4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570678
N-[cyclopropyl(phenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202113
methyl 2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-4-methylpentanoate
CID 43782293

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine (CID 114414872) is N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine is C#CC(C)NC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine?
The InChIKey is GSBAUQZXGQNXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN/c1-3-10(2)16-14(11-4-5-11)12-6-8-13(15)9-7-12/h1,6-11,14,16H,4-5H2,2H3.
What are the key properties of N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine?
N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine has a molecular weight of 217.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).