4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine

C15H18FNO — CID 170465088

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)ccc1OCC1CC1
InChIInChI=1S/C15H18FNO/c1-17-9-3-2-4-13-10-14(16)7-8-15(13)18-11-12-5-6-12/h7-8,10,12,17H,3,5-6,9,11H2,1H3
InChIKeyJCENRBVRLWYMJT-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.58
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine (PubChem CID 170465088) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
PubChem CID170465088
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)ccc1OCC1CC1
InChIInChI=1S/C15H18FNO/c1-17-9-3-2-4-13-10-14(16)7-8-15(13)18-11-12-5-6-12/h7-8,10,12,17H,3,5-6,9,11H2,1H3
InChIKeyJCENRBVRLWYMJT-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.58
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

2-(4-chlorobut-1-ynyl)-1-(cyclopentylmethoxy)-4-fluorobenzene
CID 55197478
4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
CID 62385727
4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464291
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
N-[[2-(cyclopropylmethoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696527
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
3-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 79561131
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine (CID 170465088) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(F)ccc1OCC1CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The InChIKey is JCENRBVRLWYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c1-17-9-3-2-4-13-10-14(16)7-8-15(13)18-11-12-5-6-12/h7-8,10,12,17H,3,5-6,9,11H2,1H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine has a molecular weight of 247.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170465088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).