4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine

C16H26FN3O — CID 104791362

IUPAC4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCOc1cccc(CN2CCN(CCCCN)CC2)c1F
InChIInChI=1S/C16H26FN3O/c1-21-15-6-4-5-14(16(15)17)13-20-11-9-19(10-12-20)8-3-2-7-18/h4-6H,2-3,7-13,18H2,1H3
InChIKeyIHTKYYYQZRMSAW-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.69
Rot. Bonds7

About 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine

4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine (PubChem CID 104791362) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
PubChem CID104791362
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCOc1cccc(CN2CCN(CCCCN)CC2)c1F
InChIInChI=1S/C16H26FN3O/c1-21-15-6-4-5-14(16(15)17)13-20-11-9-19(10-12-20)8-3-2-7-18/h4-6H,2-3,7-13,18H2,1H3
InChIKeyIHTKYYYQZRMSAW-UHFFFAOYSA-N
XLogP1.69
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 62154973
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
3-[4-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855920
3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855901
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylazetidin-3-amine
CID 104794950
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine (CID 104791362) is 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine is COc1cccc(CN2CCN(CCCCN)CC2)c1F.
What is the InChIKey of 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine?
The InChIKey is IHTKYYYQZRMSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-21-15-6-4-5-14(16(15)17)13-20-11-9-19(10-12-20)8-3-2-7-18/h4-6H,2-3,7-13,18H2,1H3.
What are the key properties of 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine?
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine has a molecular weight of 295.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 104791362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).