1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol

C15H24N2O3 — CID 62987736

IUPAC1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2ccc(N)cc2)CCCO1
InChIInChI=1S/C15H24N2O3/c1-12-9-17(7-2-8-19-12)10-14(18)11-20-15-5-3-13(16)4-6-15/h3-6,12,14,18H,2,7-11,16H2,1H3
InChIKeyZQPKIGJNSIKONT-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.12
Rot. Bonds5

About 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol

1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol (PubChem CID 62987736) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
PubChem CID62987736
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2ccc(N)cc2)CCCO1
InChIInChI=1S/C15H24N2O3/c1-12-9-17(7-2-8-19-12)10-14(18)11-20-15-5-3-13(16)4-6-15/h3-6,12,14,18H,2,7-11,16H2,1H3
InChIKeyZQPKIGJNSIKONT-UHFFFAOYSA-N
XLogP1.12
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62987229
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-(4-aminophenoxy)-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]propan-2-ol
CID 102932193
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
1-(4-aminophenoxy)-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 63166051
1-(2-aminophenoxy)-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 43364486
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The IUPAC name of 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol (CID 62987736) is 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol is CC1CN(CC(O)COc2ccc(N)cc2)CCCO1.
What is the InChIKey of 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The InChIKey is ZQPKIGJNSIKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-12-9-17(7-2-8-19-12)10-14(18)11-20-15-5-3-13(16)4-6-15/h3-6,12,14,18H,2,7-11,16H2,1H3.
What are the key properties of 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol has a molecular weight of 280.37 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol is sourced from PubChem (CID 62987736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).