3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine

C14H18FNO — CID 54969911

IUPAC3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)OCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNO/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3
InChIKeyVSIVCCWYABZNSV-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.45
Rot. Bonds2

About 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine (PubChem CID 54969911) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
PubChem CID54969911
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)(C)OCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNO/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3
InChIKeyVSIVCCWYABZNSV-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-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

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
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
CID 54969217
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine (CID 54969911) is 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine is CC(C)(C)OCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is VSIVCCWYABZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-14(2,3)17-10-12-7-6-11(5-4-8-16)9-13(12)15/h6-7,9H,8,10,16H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 235.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).