2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline

C13H20FN3 — CID 63188505

IUPAC2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCN1CCCN(Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyPPSQQXDQAYRXEZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.55
Rot. Bonds2

About 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline

2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline (PubChem CID 63188505) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
PubChem CID63188505
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCN1CCCN(Cc2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H20FN3/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyPPSQQXDQAYRXEZ-UHFFFAOYSA-N
XLogP1.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
CID 65282779
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
1-[(4-amino-3-fluorophenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 55159077
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 176916654
2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
CID 86300761
1-[(4-amino-3-fluorophenyl)methyl]pyrrolidine-3,4-diol
CID 106667782
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-yloxyaniline
CID 86698005

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline?
The IUPAC name of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline (CID 63188505) is 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline is CN1CCCN(Cc2ccc(N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline?
The InChIKey is PPSQQXDQAYRXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-16-5-2-6-17(8-7-16)10-11-3-4-13(15)12(14)9-11/h3-4,9H,2,5-8,10,15H2,1H3.
What are the key properties of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline?
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline has a molecular weight of 237.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline is sourced from PubChem (CID 63188505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).