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

C12H15FN2 — CID 170464291

IUPAC4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)ccc1CN
InChIInChI=1S/C12H15FN2/c1-15-7-3-2-4-10-8-12(13)6-5-11(10)9-14/h5-6,8,15H,3,7,9,14H2,1H3
InChIKeyAVHKMOWRTRVOKZ-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.25
Rot. Bonds3

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

4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine (PubChem CID 170464291) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
PubChem CID170464291
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)ccc1CN
InChIInChI=1S/C12H15FN2/c1-15-7-3-2-4-10-8-12(13)6-5-11(10)9-14/h5-6,8,15H,3,7,9,14H2,1H3
InChIKeyAVHKMOWRTRVOKZ-UHFFFAOYSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170465088
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
1-(2-ethynyl-4-fluorophenyl)-N-methylmethanamine
CID 130535155
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
4-(5-fluoro-2-methoxyphenyl)but-3-yn-1-amine
CID 116641453
4-amino-2-[4-(methylamino)but-1-ynyl]phenol
CID 170464058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine (CID 170464291) is 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(F)ccc1CN.
What is the InChIKey of 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
The InChIKey is AVHKMOWRTRVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-15-7-3-2-4-10-8-12(13)6-5-11(10)9-14/h5-6,8,15H,3,7,9,14H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine?
4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine has a molecular weight of 206.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-fluorophenyl]-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).