N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine

C16H27FN2 — CID 62428482

IUPACN-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
SMILESCCN(CCCCNC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H27FN2/c1-5-19(15-10-8-9-14(17)13-15)12-7-6-11-18-16(2,3)4/h8-10,13,18H,5-7,11-12H2,1-4H3
InChIKeyAPKOKMVVWPHXIU-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.82
Rot. Bonds7

About N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine

N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine (PubChem CID 62428482) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
PubChem CID62428482
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC NameN-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine
SMILESCCN(CCCCNC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C16H27FN2/c1-5-19(15-10-8-9-14(17)13-15)12-7-6-11-18-16(2,3)4/h8-10,13,18H,5-7,11-12H2,1-4H3
InChIKeyAPKOKMVVWPHXIU-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 61077284
N'-ethyl-N'-(3-fluorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 63502026
5-(N-ethyl-3-fluoroanilino)-2-methyl-2-(propylamino)pentan-1-ol
CID 64828310
5-(N-ethyl-3-fluoroanilino)-2,2-dimethylpentanethioamide
CID 65259841
N-ethyl-N'-(3-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 62437244
N'-ethyl-N-(3-fluorophenyl)-N'-(4-fluorophenyl)ethane-1,2-diamine
CID 63502191
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
N-[3-(N-ethylanilino)propyl]-2,4-difluorobenzenesulfonamide
CID 38257263
N-ethyl-N-(3-fluorophenyl)-2,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62257454
methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79621537
3-(N-ethyl-3-fluoroanilino)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64827300
N-tert-butyl-2-ethyl-N'-(3-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 63495763

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine?
The IUPAC name of N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine (CID 62428482) is N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine.
What is the SMILES notation for N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine?
The canonical SMILES for N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine is CCN(CCCCNC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine?
The InChIKey is APKOKMVVWPHXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-5-19(15-10-8-9-14(17)13-15)12-7-6-11-18-16(2,3)4/h8-10,13,18H,5-7,11-12H2,1-4H3.
What are the key properties of N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine?
N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine has a molecular weight of 266.40 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-ethyl-N'-(3-fluorophenyl)butane-1,4-diamine is sourced from PubChem (CID 62428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).