[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine

C16H27N3 — CID 107875713

IUPAC[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine
SMILESCC(C)(C)c1ccc(N2CCCCCC2CN)nc1
InChIInChI=1S/C16H27N3/c1-16(2,3)13-8-9-15(18-12-13)19-10-6-4-5-7-14(19)11-17/h8-9,12,14H,4-7,10-11,17H2,1-3H3
InChIKeySMTUCHGYLYVGBC-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.09
Rot. Bonds2

About [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine

[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine (PubChem CID 107875713) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine
PubChem CID107875713
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine
SMILESCC(C)(C)c1ccc(N2CCCCCC2CN)nc1
InChIInChI=1S/C16H27N3/c1-16(2,3)13-8-9-15(18-12-13)19-10-6-4-5-7-14(19)11-17/h8-9,12,14H,4-7,10-11,17H2,1-3H3
InChIKeySMTUCHGYLYVGBC-UHFFFAOYSA-N
XLogP3.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine?
The IUPAC name of [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine (CID 107875713) is [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine is CC(C)(C)c1ccc(N2CCCCCC2CN)nc1.
What is the InChIKey of [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine?
The InChIKey is SMTUCHGYLYVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-16(2,3)13-8-9-15(18-12-13)19-10-6-4-5-7-14(19)11-17/h8-9,12,14H,4-7,10-11,17H2,1-3H3.
What are the key properties of [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine?
[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine has a molecular weight of 261.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine is sourced from PubChem (CID 107875713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).