1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

C19H32ClNO2 — CID 2853018

IUPAC1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCCCC2)ccc1C(C)C.Cl
InChIInChI=1S/C19H31NO2.ClH/c1-15(2)19-9-8-18(12-16(19)3)22-14-17(21)13-20-10-6-4-5-7-11-20;/h8-9,12,15,17,21H,4-7,10-11,13-14H2,1-3H3;1H
InChIKeyIAIHMBUBJOMPRF-UHFFFAOYSA-N
MW341.92 g/mol
LogP4.16
Rot. Bonds6

About 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride

1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 2853018) has the molecular formula C19H32ClNO2 and a molecular weight of 341.92 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
PubChem CID2853018
Molecular FormulaC19H32ClNO2
Molecular Weight341.92 g/mol
Exact Mass341.21
IUPAC Name1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCCCCC2)ccc1C(C)C.Cl
InChIInChI=1S/C19H31NO2.ClH/c1-15(2)19-9-8-18(12-16(19)3)22-14-17(21)13-20-10-6-4-5-7-11-20;/h8-9,12,15,17,21H,4-7,10-11,13-14H2,1-3H3;1H
InChIKeyIAIHMBUBJOMPRF-UHFFFAOYSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(3-methylpiperidin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237412
1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
CID 21237413
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
1-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 132585786

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 2853018) is 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCCCCC2)ccc1C(C)C.Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is IAIHMBUBJOMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.ClH/c1-15(2)19-9-8-18(12-16(19)3)22-14-17(21)13-20-10-6-4-5-7-11-20;/h8-9,12,15,17,21H,4-7,10-11,13-14H2,1-3H3;1H.
What are the key properties of 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 341.92 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2853018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).