(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol

C19H31NO2 — CID 2306304

IUPAC(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1
InChIInChI=1S/C19H31NO2/c1-19(2,3)16-8-10-18(11-9-16)22-15-17(21)14-20-12-6-4-5-7-13-20/h8-11,17,21H,4-7,12-15H2,1-3H3/t17-/m1/s1
InChIKeySYTSDFJMWZSPFV-QGZVFWFLSA-N
MW305.46 g/mol
LogP3.60
Rot. Bonds5

About (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol

(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol (PubChem CID 2306304) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
PubChem CID2306304
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1
InChIInChI=1S/C19H31NO2/c1-19(2,3)16-8-10-18(11-9-16)22-15-17(21)14-20-12-6-4-5-7-13-20/h8-11,17,21H,4-7,12-15H2,1-3H3/t17-/m1/s1
InChIKeySYTSDFJMWZSPFV-QGZVFWFLSA-N
XLogP3.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807362
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-4-carboxamide
CID 110882716
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol (CID 2306304) is (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol is CC(C)(C)c1ccc(OC[C@H](O)CN2CCCCCC2)cc1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol?
The InChIKey is SYTSDFJMWZSPFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31NO2/c1-19(2,3)16-8-10-18(11-9-16)22-15-17(21)14-20-12-6-4-5-7-13-20/h8-11,17,21H,4-7,12-15H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol?
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol has a molecular weight of 305.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol is sourced from PubChem (CID 2306304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).