N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine

C14H18FN — CID 115654923

IUPACN-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cc(C)ccc1F
InChIInChI=1S/C14H18FN/c1-4-6-13(5-2)16-10-12-9-11(3)7-8-14(12)15/h1,7-9,13,16H,5-6,10H2,2-3H3
InChIKeyWTDRXXRKXFYIPM-UHFFFAOYSA-N
MW219.30 g/mol
LogP3.03
Rot. Bonds5

About N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine

N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine (PubChem CID 115654923) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
PubChem CID115654923
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC NameN-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1cc(C)ccc1F
InChIInChI=1S/C14H18FN/c1-4-6-13(5-2)16-10-12-9-11(3)7-8-14(12)15/h1,7-9,13,16H,5-6,10H2,2-3H3
InChIKeyWTDRXXRKXFYIPM-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.03
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-[(2-fluoro-5-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 115641936
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 61033867
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylhexan-2-amine
CID 113237519
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
N-[(2-fluoro-5-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 115632231
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654930

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine (CID 115654923) is N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1cc(C)ccc1F.
What is the InChIKey of N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine?
The InChIKey is WTDRXXRKXFYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN/c1-4-6-13(5-2)16-10-12-9-11(3)7-8-14(12)15/h1,7-9,13,16H,5-6,10H2,2-3H3.
What are the key properties of N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine?
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine has a molecular weight of 219.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).