2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine

C12H19N3O — CID 79251771

IUPAC2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
SMILESCC1CN(Cc2cc(N)ccn2)CCCO1
InChIInChI=1S/C12H19N3O/c1-10-8-15(5-2-6-16-10)9-12-7-11(13)3-4-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,14)
InChIKeyPFAAPSHUAONTLE-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.27
Rot. Bonds2

About 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine

2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine (PubChem CID 79251771) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
PubChem CID79251771
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
SMILESCC1CN(Cc2cc(N)ccn2)CCCO1
InChIInChI=1S/C12H19N3O/c1-10-8-15(5-2-6-16-10)9-12-7-11(13)3-4-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,14)
InChIKeyPFAAPSHUAONTLE-UHFFFAOYSA-N
XLogP1.27
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine (CID 79251771) is 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine is CC1CN(Cc2cc(N)ccn2)CCCO1.
What is the InChIKey of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine?
The InChIKey is PFAAPSHUAONTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10-8-15(5-2-6-16-10)9-12-7-11(13)3-4-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,13,14).
What are the key properties of 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine?
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine has a molecular weight of 221.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 79251771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).