3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine

C16H22FNO3 — CID 103404213

IUPAC3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCOCCOCCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FNO3/c1-19-10-11-20-8-3-9-21-13-15-6-5-14(4-2-7-18)12-16(15)17/h5-6,12H,3,7-11,13,18H2,1H3
InChIKeyYNMANLVRGYSNHQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.71
Rot. Bonds9

About 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine (PubChem CID 103404213) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
PubChem CID103404213
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
SMILESCOCCOCCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C16H22FNO3/c1-19-10-11-20-8-3-9-21-13-15-6-5-14(4-2-7-18)12-16(15)17/h5-6,12H,3,7-11,13,18H2,1H3
InChIKeyYNMANLVRGYSNHQ-UHFFFAOYSA-N
XLogP1.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
3-[3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448594
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
3-fluoro-4-(3-methoxypropoxymethyl)aniline
CID 64768894
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
3-[2-(3-methoxypropoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970255

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine (CID 103404213) is 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine is COCCOCCCOCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is YNMANLVRGYSNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-19-10-11-20-8-3-9-21-13-15-6-5-14(4-2-7-18)12-16(15)17/h5-6,12H,3,7-11,13,18H2,1H3.
What are the key properties of 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 295.35 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103404213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).