3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine

C14H18FNO — CID 54970210

IUPAC3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
SMILESCCCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNO/c1-2-3-9-17-11-13-7-6-12(5-4-8-16)10-14(13)15/h6-7,10H,2-3,8-9,11,16H2,1H3
InChIKeyIMKXUHZMRMKSQQ-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.45
Rot. Bonds5

About 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine

3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine (PubChem CID 54970210) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
PubChem CID54970210
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
SMILESCCCCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C14H18FNO/c1-2-3-9-17-11-13-7-6-12(5-4-8-16)10-14(13)15/h6-7,10H,2-3,8-9,11,16H2,1H3
InChIKeyIMKXUHZMRMKSQQ-UHFFFAOYSA-N
XLogP2.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
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
3-[4-(cyclopentylmethoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 66323089
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
CID 54969217
3-[3-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine (CID 54970210) is 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine is CCCCOCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is IMKXUHZMRMKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-2-3-9-17-11-13-7-6-12(5-4-8-16)10-14(13)15/h6-7,10H,2-3,8-9,11,16H2,1H3.
What are the key properties of 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine?
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 235.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).