N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline

C16H27FN2 — CID 55005435

IUPACN-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
SMILESCCCCN(c1ccc(CNC)cc1F)C(C)CC
InChIInChI=1S/C16H27FN2/c1-5-7-10-19(13(3)6-2)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeySBWREKJKTHINNJ-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.95
Rot. Bonds8

About N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline

N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline (PubChem CID 55005435) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
PubChem CID55005435
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC NameN-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
SMILESCCCCN(c1ccc(CNC)cc1F)C(C)CC
InChIInChI=1S/C16H27FN2/c1-5-7-10-19(13(3)6-2)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeySBWREKJKTHINNJ-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline 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-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
N-butan-2-yl-N-ethyl-2-methyl-4-(methylaminomethyl)aniline
CID 62121532
N-butan-2-yl-N-butyl-2-(ethylaminomethyl)-4-fluoroaniline
CID 63551014
N-butan-2-yl-N-butyl-5-(methylaminomethyl)pyrimidin-2-amine
CID 113388169
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
2-[N-ethyl-2-fluoro-4-(methylaminomethyl)anilino]ethanol
CID 60980506
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148692
N-butan-2-yl-N-butyl-3-fluoro-4-(methylaminomethyl)pyridin-2-amine
CID 105389718
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline?
The IUPAC name of N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline (CID 55005435) is N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline?
The canonical SMILES for N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline is CCCCN(c1ccc(CNC)cc1F)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline?
The InChIKey is SBWREKJKTHINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-5-7-10-19(13(3)6-2)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3.
What are the key properties of N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline?
N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline has a molecular weight of 266.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline is sourced from PubChem (CID 55005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).