1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine

C14H23N3O — CID 62988625

IUPAC1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine
SMILESCCC(N)C(c1ccncc1)N1CCCOCC1
InChIInChI=1S/C14H23N3O/c1-2-13(15)14(12-4-6-16-7-5-12)17-8-3-10-18-11-9-17/h4-7,13-14H,2-3,8-11,15H2,1H3
InChIKeyIQQGVWQJUFZNJR-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.58
Rot. Bonds4

About 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine

1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine (PubChem CID 62988625) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine.

Molecular Properties

Compound Name1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine
PubChem CID62988625
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine
SMILESCCC(N)C(c1ccncc1)N1CCCOCC1
InChIInChI=1S/C14H23N3O/c1-2-13(15)14(12-4-6-16-7-5-12)17-8-3-10-18-11-9-17/h4-7,13-14H,2-3,8-11,15H2,1H3
InChIKeyIQQGVWQJUFZNJR-UHFFFAOYSA-N
XLogP1.58
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine?
The IUPAC name of 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine (CID 62988625) is 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine.
What is the SMILES notation for 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine?
The canonical SMILES for 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine is CCC(N)C(c1ccncc1)N1CCCOCC1.
What is the InChIKey of 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine?
The InChIKey is IQQGVWQJUFZNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-13(15)14(12-4-6-16-7-5-12)17-8-3-10-18-11-9-17/h4-7,13-14H,2-3,8-11,15H2,1H3.
What are the key properties of 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine?
1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine has a molecular weight of 249.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine is sourced from PubChem (CID 62988625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).