N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine

C13H16FNO — CID 106229407

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cccc(OC)c1F
InChIInChI=1S/C13H16FNO/c1-4-11(5-2)15-9-10-7-6-8-12(16-3)13(10)14/h1,6-8,11,15H,5,9H2,2-3H3
InChIKeySFROALJOSIZWEM-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.34
Rot. Bonds5

About N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine

N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine (PubChem CID 106229407) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
PubChem CID106229407
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1cccc(OC)c1F
InChIInChI=1S/C13H16FNO/c1-4-11(5-2)15-9-10-7-6-8-12(16-3)13(10)14/h1,6-8,11,15H,5,9H2,2-3H3
InChIKeySFROALJOSIZWEM-UHFFFAOYSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
N-[(2-fluoro-3-methoxyphenyl)methyl]hexan-2-amine
CID 113453549
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 104791777
1-cyclohexyl-N-[(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 104791765
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
1-(4-ethylphenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791622
N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
CID 106224910
N-[(2,3-dimethoxyphenyl)methyl]hex-5-yn-3-amine
CID 115654900
1-(4-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791683
N-[(4-methoxy-3-methylphenyl)methyl]pent-1-yn-3-amine
CID 106225233

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine (CID 106229407) is N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1cccc(OC)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine?
The InChIKey is SFROALJOSIZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-11(5-2)15-9-10-7-6-8-12(16-3)13(10)14/h1,6-8,11,15H,5,9H2,2-3H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine?
N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine has a molecular weight of 221.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106229407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).