N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine

C13H16FN — CID 106224910

IUPACN-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccc(F)cc1C
InChIInChI=1S/C13H16FN/c1-4-13(5-2)15-9-11-6-7-12(14)8-10(11)3/h1,6-8,13,15H,5,9H2,2-3H3
InChIKeyMRXIQVZYZOROJL-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.64
Rot. Bonds4

About N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine

N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine (PubChem CID 106224910) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
PubChem CID106224910
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccc(F)cc1C
InChIInChI=1S/C13H16FN/c1-4-13(5-2)15-9-11-6-7-12(14)8-10(11)3/h1,6-8,13,15H,5,9H2,2-3H3
InChIKeyMRXIQVZYZOROJL-UHFFFAOYSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.64
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

4-fluoro-2-[(pent-1-yn-3-ylamino)methyl]phenol
CID 106225386
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine
CID 114349186
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
N-[(4-fluoro-2-methylphenyl)methyl]hexan-2-amine
CID 62201141
N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
CID 106229407
N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-1-yn-3-amine
CID 106225214
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
1-N-cyclopropyl-2-N-[(4-fluoro-2-methylphenyl)methyl]propane-1,2-diamine
CID 113407488

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine (CID 106224910) is N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1ccc(F)cc1C.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine?
The InChIKey is MRXIQVZYZOROJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-4-13(5-2)15-9-11-6-7-12(14)8-10(11)3/h1,6-8,13,15H,5,9H2,2-3H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine?
N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine has a molecular weight of 205.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106224910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).