N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine

C16H26FN3 — CID 43281323

IUPACN-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-3-7-18-13-14-5-6-16(15(17)12-14)20-9-4-8-19(2)10-11-20/h5-6,12,18H,3-4,7-11,13H2,1-2H3
InChIKeyHVDRZKJCQYCZMV-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.47
Rot. Bonds5

About N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine

N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 43281323) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
PubChem CID43281323
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC NameN-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCCN(C)CC2)c(F)c1
InChIInChI=1S/C16H26FN3/c1-3-7-18-13-14-5-6-16(15(17)12-14)20-9-4-8-19(2)10-11-20/h5-6,12,18H,3-4,7-11,13H2,1-2H3
InChIKeyHVDRZKJCQYCZMV-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-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

N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500
N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 63633766
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
1-[2-fluoro-4-(propylaminomethyl)phenyl]-1,4-diazepan-5-one
CID 63004486
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798
N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281328
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine (CID 43281323) is N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCCN(C)CC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HVDRZKJCQYCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-3-7-18-13-14-5-6-16(15(17)12-14)20-9-4-8-19(2)10-11-20/h5-6,12,18H,3-4,7-11,13H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 279.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43281323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).