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

C14H18FNO — CID 115725240

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H18FNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3
InChIKeyAWSRYUMLSHNAKS-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.90
Rot. Bonds5

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

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine (PubChem CID 115725240) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
PubChem CID115725240
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H18FNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3
InChIKeyAWSRYUMLSHNAKS-UHFFFAOYSA-N
XLogP2.90
TPSA21.26 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 ≤ 52.90
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-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725202
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 114976941
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
(1S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylethanamine
CID 81350523
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
CID 61174710
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-3-en-2-amine
CID 115727846
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 104663604
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine (CID 115725240) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine is C#CCC(C)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
The InChIKey is AWSRYUMLSHNAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-5-6-10(2)16-11(3)12-7-8-14(17-4)13(15)9-12/h1,7-11,16H,6H2,2-4H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pent-4-yn-2-amine has a molecular weight of 235.30 g/mol, XLogP of 2.90, 5 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]pent-4-yn-2-amine is sourced from PubChem (CID 115725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).