[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol

C17H36N2O — CID 116638141

IUPAC[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol
SMILESCCCNC(CCN1CCCCCC1CO)C(C)(C)C
InChIInChI=1S/C17H36N2O/c1-5-11-18-16(17(2,3)4)10-13-19-12-8-6-7-9-15(19)14-20/h15-16,18,20H,5-14H2,1-4H3
InChIKeyFYINRXDJSKULHH-UHFFFAOYSA-N
MW284.49 g/mol
LogP3.03
Rot. Bonds7

About [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol

[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol (PubChem CID 116638141) has the molecular formula C17H36N2O and a molecular weight of 284.49 g/mol. Its IUPAC name is [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol
PubChem CID116638141
Molecular FormulaC17H36N2O
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol
SMILESCCCNC(CCN1CCCCCC1CO)C(C)(C)C
InChIInChI=1S/C17H36N2O/c1-5-11-18-16(17(2,3)4)10-13-19-12-8-6-7-9-15(19)14-20/h15-16,18,20H,5-14H2,1-4H3
InChIKeyFYINRXDJSKULHH-UHFFFAOYSA-N
XLogP3.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylazepan-1-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 104692007
[1-[2-(propylamino)ethyl]azepan-2-yl]methanol
CID 116637143
[1-[2-(propan-2-ylamino)ethyl]azepan-2-yl]methanol
CID 116637148
4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
4-(2-ethylazepan-1-yl)-N-propylbutan-2-amine
CID 104689484
[1-[2-(tert-butylamino)ethyl]piperidin-2-yl]methanol
CID 61407164
[1-[2-(ethylamino)ethyl]azepan-2-yl]methanol
CID 116637146
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 62623903
[1-[3-(4-methylphenyl)-3-(propylamino)propyl]pyrrolidin-2-yl]methanol
CID 62618435
4-(2-ethylpiperidin-1-yl)-2-(propylamino)butanenitrile
CID 63029660
2-[1-[4,4-dimethyl-3-(propylamino)pentyl]pyrrolidin-3-yl]ethanol
CID 114800100
[1-(5-chloro-3-methylpentyl)azepan-2-yl]methanol
CID 116637118

Frequently Asked Questions

What is the IUPAC name of [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol?
The IUPAC name of [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol (CID 116638141) is [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol is CCCNC(CCN1CCCCCC1CO)C(C)(C)C.
What is the InChIKey of [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol?
The InChIKey is FYINRXDJSKULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O/c1-5-11-18-16(17(2,3)4)10-13-19-12-8-6-7-9-15(19)14-20/h15-16,18,20H,5-14H2,1-4H3.
What are the key properties of [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol?
[1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol has a molecular weight of 284.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,4-dimethyl-3-(propylamino)pentyl]azepan-2-yl]methanol is sourced from PubChem (CID 116638141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).