[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol

C13H28N2O — CID 107443461

IUPAC[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol
SMILESCC(C)C(CN)CN1CCCCCC1CO
InChIInChI=1S/C13H28N2O/c1-11(2)12(8-14)9-15-7-5-3-4-6-13(15)10-16/h11-13,16H,3-10,14H2,1-2H3
InChIKeyROIQTLYJERNPLD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.45
Rot. Bonds5

About [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol

[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol (PubChem CID 107443461) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol
PubChem CID107443461
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol
SMILESCC(C)C(CN)CN1CCCCCC1CO
InChIInChI=1S/C13H28N2O/c1-11(2)12(8-14)9-15-7-5-3-4-6-13(15)10-16/h11-13,16H,3-10,14H2,1-2H3
InChIKeyROIQTLYJERNPLD-UHFFFAOYSA-N
XLogP1.45
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]azepan-2-yl]methanol
CID 103366473
[1-(4-Amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol
CID 116634298
(4-Methylazepan-2-yl)methanol
CID 142143829
8-[(4S)-4-aminoazepan-1-yl]octan-1-ol
CID 177958497
[(2R)-1-ethylazepan-1-ium-2-yl]methanol
CID 2247072
[(2S)-1-ethylazepan-1-ium-2-yl]methanol
CID 6952462
2-(1,4-Diazepan-1-yl)-2-ethyl-4-methylhexan-1-ol
CID 61048635
2-(1,4-Diazepan-1-yl)octan-1-ol
CID 61049037
2-(1,4-Diazepan-1-yl)heptan-1-ol
CID 61049039
2-(1,4-Diazepan-1-yl)nonan-1-ol
CID 61049439
2-(1,4-Diazepan-1-yl)-3-methylhexan-1-ol
CID 61965833
2-Cyclopentyl-2-(1,4-diazepan-1-yl)ethanol
CID 62072122

Frequently Asked Questions

What is the IUPAC name of [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol (CID 107443461) is [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol is CC(C)C(CN)CN1CCCCCC1CO.
What is the InChIKey of [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol?
The InChIKey is ROIQTLYJERNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)12(8-14)9-15-7-5-3-4-6-13(15)10-16/h11-13,16H,3-10,14H2,1-2H3.
What are the key properties of [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol?
[1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol has a molecular weight of 228.38 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(aminomethyl)-3-methylbutyl]azepan-2-yl]methanol is sourced from PubChem (CID 107443461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).