N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine

C13H21FN2 — CID 81080487

IUPACN'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine
SMILESCCN(CCC(C)CN)c1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-3-16(9-8-11(2)10-15)13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3
InChIKeyBTSZGTLSJKCOQO-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.64
Rot. Bonds6

About N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine

N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine (PubChem CID 81080487) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine
PubChem CID81080487
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine
SMILESCCN(CCC(C)CN)c1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-3-16(9-8-11(2)10-15)13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3
InChIKeyBTSZGTLSJKCOQO-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine (CID 81080487) is N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine is CCN(CCC(C)CN)c1ccc(F)cc1.
What is the InChIKey of N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine?
The InChIKey is BTSZGTLSJKCOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-3-16(9-8-11(2)10-15)13-6-4-12(14)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3.
What are the key properties of N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine?
N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(4-fluorophenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 81080487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).