3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine

C15H25FN2 — CID 79483525

IUPAC3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(CC(C)C)c1cccc(F)c1N
InChIInChI=1S/C15H25FN2/c1-5-12(6-2)18(10-11(3)4)14-9-7-8-13(16)15(14)17/h7-9,11-12H,5-6,10,17H2,1-4H3
InChIKeyZRTRPLVNITZFRU-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.06
Rot. Bonds6

About 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine

3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine (PubChem CID 79483525) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine
PubChem CID79483525
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine
SMILESCCC(CC)N(CC(C)C)c1cccc(F)c1N
InChIInChI=1S/C15H25FN2/c1-5-12(6-2)18(10-11(3)4)14-9-7-8-13(16)15(14)17/h7-9,11-12H,5-6,10,17H2,1-4H3
InChIKeyZRTRPLVNITZFRU-UHFFFAOYSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.06
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

N,N-Diethyl-p-phenylenediamine
CID 7120
1-(2-Fluorophenyl)piperazine
CID 70529
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
1-(3-Fluorophenyl)piperazine
CID 77418
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1-(4-Fluorophenyl)piperazine
CID 75260
2-(4-Methylpiperazin-1-yl)aniline
CID 286547
3-Fluoro-4-(4-methylpiperazin-1-yl)aniline
CID 2783055
1,2-Ethanediamine, N1,N1-diethyl-N2-phenyl-
CID 74271
1,2-Benzenediamine, N1,N1,N2,N2-tetramethyl-
CID 12803
Dimethylphenylpiperazinium
CID 1316
1-Phenyl-4-propylpiperazine
CID 422923

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine (CID 79483525) is 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine is CCC(CC)N(CC(C)C)c1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine?
The InChIKey is ZRTRPLVNITZFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-5-12(6-2)18(10-11(3)4)14-9-7-8-13(16)15(14)17/h7-9,11-12H,5-6,10,17H2,1-4H3.
What are the key properties of 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine?
3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine has a molecular weight of 252.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine is sourced from PubChem (CID 79483525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).