N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine

C18H23FN2 — CID 107521487

IUPACN'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine
SMILESCCCCN(CC(N)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C18H23FN2/c1-2-3-12-21(17-10-5-4-6-11-17)14-18(20)15-8-7-9-16(19)13-15/h4-11,13,18H,2-3,12,14,20H2,1H3
InChIKeyWXDDUIPTBGHCDE-UHFFFAOYSA-N
MW286.39 g/mol
LogP4.13
Rot. Bonds7

About N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine

N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine (PubChem CID 107521487) has the molecular formula C18H23FN2 and a molecular weight of 286.39 g/mol. Its IUPAC name is N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine
PubChem CID107521487
Molecular FormulaC18H23FN2
Molecular Weight286.39 g/mol
Exact Mass286.18
IUPAC NameN'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine
SMILESCCCCN(CC(N)c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C18H23FN2/c1-2-3-12-21(17-10-5-4-6-11-17)14-18(20)15-8-7-9-16(19)13-15/h4-11,13,18H,2-3,12,14,20H2,1H3
InChIKeyWXDDUIPTBGHCDE-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine?
The IUPAC name of N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine (CID 107521487) is N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine?
The canonical SMILES for N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine is CCCCN(CC(N)c1cccc(F)c1)c1ccccc1.
What is the InChIKey of N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine?
The InChIKey is WXDDUIPTBGHCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2/c1-2-3-12-21(17-10-5-4-6-11-17)14-18(20)15-8-7-9-16(19)13-15/h4-11,13,18H,2-3,12,14,20H2,1H3.
What are the key properties of N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine?
N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine has a molecular weight of 286.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-1-(3-fluorophenyl)-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 107521487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).