2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline

C15H25FN2 — CID 64769385

IUPAC2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(Cc1ccc(F)cc1N)C(C)CC
InChIInChI=1S/C15H25FN2/c1-4-6-9-18(12(3)5-2)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11,17H2,1-3H3
InChIKeyVPWDPBHLNFPVPQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.81
Rot. Bonds7

About 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline

2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline (PubChem CID 64769385) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline
PubChem CID64769385
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline
SMILESCCCCN(Cc1ccc(F)cc1N)C(C)CC
InChIInChI=1S/C15H25FN2/c1-4-6-9-18(12(3)5-2)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11,17H2,1-3H3
InChIKeyVPWDPBHLNFPVPQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[[butan-2-yl(butyl)amino]methyl]aniline
CID 113281319
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
2-(2-aminobutyl)-N-butan-2-yl-N-butyl-4-fluoroaniline
CID 63816560
5-fluoro-2-(2-methylpropyl)aniline
CID 105433538
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
5-fluoro-2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]aniline
CID 64770363
N-[[5-(aminomethyl)-2-methylthiophen-3-yl]methyl]-N-butan-2-ylbutan-1-amine
CID 80728083
5-methoxy-2-[[propan-2-yl(propyl)amino]methyl]aniline
CID 113305237
5-fluoro-2-(3-methylbutyl)aniline
CID 105439652
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
1-N-butan-2-yl-1-N-ethyl-4-fluorobenzene-1,2-diamine
CID 43274256

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline?
The IUPAC name of 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline (CID 64769385) is 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline.
What is the SMILES notation for 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline?
The canonical SMILES for 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline is CCCCN(Cc1ccc(F)cc1N)C(C)CC.
What is the InChIKey of 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline?
The InChIKey is VPWDPBHLNFPVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-4-6-9-18(12(3)5-2)11-13-7-8-14(16)10-15(13)17/h7-8,10,12H,4-6,9,11,17H2,1-3H3.
What are the key properties of 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline?
2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline has a molecular weight of 252.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline is sourced from PubChem (CID 64769385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).