N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine

C13H16FNO — CID 115897048

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO/c1-4-5-8-15-10(2)11-6-7-13(16-3)12(14)9-11/h6-7,9-10,15H,8H2,1-3H3
InChIKeyVULOZSHSRQHFEJ-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.51
Rot. Bonds4

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine (PubChem CID 115897048) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
PubChem CID115897048
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FNO/c1-4-5-8-15-10(2)11-6-7-13(16-3)12(14)9-11/h6-7,9-10,15H,8H2,1-3H3
InChIKeyVULOZSHSRQHFEJ-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
CID 115897017
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239724
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-4-yn-1-amine
CID 105037077
1-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65107365
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
1-(3-fluoro-4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47010201

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine (CID 115897048) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine?
The InChIKey is VULOZSHSRQHFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-4-5-8-15-10(2)11-6-7-13(16-3)12(14)9-11/h6-7,9-10,15H,8H2,1-3H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine has a molecular weight of 221.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 115897048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).