3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

C13H21FN4 — CID 62734905

IUPAC3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2
InChIKeyLSFAPGVHJGKBSD-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.08
Rot. Bonds4

About 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 62734905) has the molecular formula C13H21FN4 and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID62734905
Molecular FormulaC13H21FN4
Molecular Weight252.34 g/mol
Exact Mass252.18
IUPAC Name3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESNCCCN1CCCN(c2ncccc2F)CC1
InChIInChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2
InChIKeyLSFAPGVHJGKBSD-UHFFFAOYSA-N
XLogP1.08
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3,5-difluoro-2-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 115993891
4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]butan-1-amine
CID 62254406
3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 14854856
3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one
CID 114570626
3-(4-phthalazin-1-yl-1,4-diazepan-1-yl)propan-1-amine
CID 43517046
4-(4-thieno[3,2-c]pyridin-4-yl-1,4-diazepan-1-yl)butan-1-amine
CID 60871032
1-(3-fluoro-2-pyridinyl)-4-(2-thiophen-2-ylethyl)piperazine
CID 136513547
5-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-amine
CID 55079861
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
4-[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 115974288
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine (CID 62734905) is 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is NCCCN1CCCN(c2ncccc2F)CC1.
What is the InChIKey of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is LSFAPGVHJGKBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4/c14-12-4-1-6-16-13(12)18-9-3-8-17(10-11-18)7-2-5-15/h1,4,6H,2-3,5,7-11,15H2.
What are the key properties of 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 252.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 62734905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).