2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine

C18H31FN2 — CID 43679336

IUPAC2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCCC(C)CC(CC)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C18H31FN2/c1-7-14(5)11-15(8-2)20-16-9-10-18(17(19)12-16)21(6)13(3)4/h9-10,12-15,20H,7-8,11H2,1-6H3
InChIKeyBXBWRWQOHUFYMA-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.30
Rot. Bonds8

About 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine

2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 43679336) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine
PubChem CID43679336
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCCC(C)CC(CC)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C18H31FN2/c1-7-14(5)11-15(8-2)20-16-9-10-18(17(19)12-16)21(6)13(3)4/h9-10,12-15,20H,7-8,11H2,1-6H3
InChIKeyBXBWRWQOHUFYMA-UHFFFAOYSA-N
XLogP5.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine (CID 43679336) is 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine is CCC(C)CC(CC)Nc1ccc(N(C)C(C)C)c(F)c1.
What is the InChIKey of 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is BXBWRWQOHUFYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-7-14(5)11-15(8-2)20-16-9-10-18(17(19)12-16)21(6)13(3)4/h9-10,12-15,20H,7-8,11H2,1-6H3.
What are the key properties of 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine?
2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 294.46 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-methyl-4-N-(5-methylheptan-3-yl)-1-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 43679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).