[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine

C13H28N2O — CID 116640435

IUPAC[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine
SMILESCC(C)(C)OCCN1CCCCCC1CN
InChIInChI=1S/C13H28N2O/c1-13(2,3)16-10-9-15-8-6-4-5-7-12(15)11-14/h12H,4-11,14H2,1-3H3
InChIKeyJFCHQURXLUGNMF-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.00
Rot. Bonds4

About [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine

[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine (PubChem CID 116640435) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine
PubChem CID116640435
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine
SMILESCC(C)(C)OCCN1CCCCCC1CN
InChIInChI=1S/C13H28N2O/c1-13(2,3)16-10-9-15-8-6-4-5-7-12(15)11-14/h12H,4-11,14H2,1-3H3
InChIKeyJFCHQURXLUGNMF-UHFFFAOYSA-N
XLogP2.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-2-yl]methanamine
CID 112589800
N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-2-yl]methyl]ethanamine
CID 112589848
2-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 112591756
[1-(2-cyclopropylethyl)azepan-2-yl]methanamine
CID 116640428
[(2S)-1-(2-cyclohexylethyl)piperidin-2-yl]methanamine
CID 97052114
[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]methanamine
CID 61490445
(1-butylazepan-2-yl)methanamine
CID 116640391
[1-(4-methoxybutyl)piperidin-2-yl]methanamine
CID 115741337
[1-(2-cyclohexylethyl)pyrrolidin-2-yl]methanamine
CID 81493135
(1-dodecylazepan-2-yl)methanamine
CID 116640397
[1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanamine
CID 64566095
2-(2-chloropropyl)-1-[2-(trifluoromethoxy)ethyl]azepane
CID 112748053

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine?
The IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine (CID 116640435) is [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine.
What is the SMILES notation for [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine?
The canonical SMILES for [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine is CC(C)(C)OCCN1CCCCCC1CN.
What is the InChIKey of [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine?
The InChIKey is JFCHQURXLUGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2,3)16-10-9-15-8-6-4-5-7-12(15)11-14/h12H,4-11,14H2,1-3H3.
What are the key properties of [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine?
[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine has a molecular weight of 228.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azepan-2-yl]methanamine is sourced from PubChem (CID 116640435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).