N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine

C18H31FN2 — CID 107454847

IUPACN-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCCCNCc1ccc(F)c(CN(CC(C)C)C(C)C)c1
InChIInChI=1S/C18H31FN2/c1-6-9-20-11-16-7-8-18(19)17(10-16)13-21(15(4)5)12-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3
InChIKeyVVLGBCPBHYFIAD-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.19
Rot. Bonds9

About N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine

N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 107454847) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
PubChem CID107454847
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCCCNCc1ccc(F)c(CN(CC(C)C)C(C)C)c1
InChIInChI=1S/C18H31FN2/c1-6-9-20-11-16-7-8-18(19)17(10-16)13-21(15(4)5)12-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3
InChIKeyVVLGBCPBHYFIAD-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-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-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[[4-fluoro-3-(2-methylpropoxymethyl)phenyl]methyl]propan-1-amine
CID 107456933
N-[[5-(ethylaminomethyl)-2-fluorophenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 107454440
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-N,2,2-trimethylpropan-1-amine
CID 107454799
N-[[3-[[ethyl(2-methylpropyl)amino]methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107454147
N-[[3-(diethylaminomethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107453745
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 103880565
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylbutan-2-amine
CID 107454052
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine (CID 107454847) is N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine is CCCNCc1ccc(F)c(CN(CC(C)C)C(C)C)c1.
What is the InChIKey of N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is VVLGBCPBHYFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-6-9-20-11-16-7-8-18(19)17(10-16)13-21(15(4)5)12-14(2)3/h7-8,10,14-15,20H,6,9,11-13H2,1-5H3.
What are the key properties of N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine?
N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 294.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 107454847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).