[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine

C14H22FN3 — CID 114035391

IUPAC[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine
SMILESCC1(C)CCCN(c2ncc(F)cc2CN)CC1
InChIInChI=1S/C14H22FN3/c1-14(2)4-3-6-18(7-5-14)13-11(9-16)8-12(15)10-17-13/h8,10H,3-7,9,16H2,1-2H3
InChIKeyPBGYBKYDJJHPAW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.70
Rot. Bonds2

About [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine

[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine (PubChem CID 114035391) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine
PubChem CID114035391
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine
SMILESCC1(C)CCCN(c2ncc(F)cc2CN)CC1
InChIInChI=1S/C14H22FN3/c1-14(2)4-3-6-18(7-5-14)13-11(9-16)8-12(15)10-17-13/h8,10H,3-7,9,16H2,1-2H3
InChIKeyPBGYBKYDJJHPAW-UHFFFAOYSA-N
XLogP2.70
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine?
The IUPAC name of [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine (CID 114035391) is [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine.
What is the SMILES notation for [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine?
The canonical SMILES for [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine is CC1(C)CCCN(c2ncc(F)cc2CN)CC1.
What is the InChIKey of [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine?
The InChIKey is PBGYBKYDJJHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-14(2)4-3-6-18(7-5-14)13-11(9-16)8-12(15)10-17-13/h8,10H,3-7,9,16H2,1-2H3.
What are the key properties of [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine?
[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine has a molecular weight of 251.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine is sourced from PubChem (CID 114035391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).