1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol

C16H26N2O3 — CID 62987229

IUPAC1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2ccc(CN)cc2)CCCO1
InChIInChI=1S/C16H26N2O3/c1-13-10-18(7-2-8-20-13)11-15(19)12-21-16-5-3-14(9-17)4-6-16/h3-6,13,15,19H,2,7-12,17H2,1H3
InChIKeyXNXRGUHVSVMUPD-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.00
Rot. Bonds6

About 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol

1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol (PubChem CID 62987229) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
PubChem CID62987229
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2ccc(CN)cc2)CCCO1
InChIInChI=1S/C16H26N2O3/c1-13-10-18(7-2-8-20-13)11-15(19)12-21-16-5-3-14(9-17)4-6-16/h3-6,13,15,19H,2,7-12,17H2,1H3
InChIKeyXNXRGUHVSVMUPD-UHFFFAOYSA-N
XLogP1.00
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminophenoxy)-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62987736
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(aminomethyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 43253309
1-[4-(aminomethyl)phenoxy]-3-(3-methoxypyrrolidin-1-yl)propan-2-ol
CID 103531177
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279
1-(2,6-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol chloride
CID 21237651
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
1-(2-aminophenoxy)-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 43364486
1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581219
1-[3-(aminomethyl)phenoxy]-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61221833
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 6559963

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol (CID 62987229) is 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol is CC1CN(CC(O)COc2ccc(CN)cc2)CCCO1.
What is the InChIKey of 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
The InChIKey is XNXRGUHVSVMUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-13-10-18(7-2-8-20-13)11-15(19)12-21-16-5-3-14(9-17)4-6-16/h3-6,13,15,19H,2,7-12,17H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol?
1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol has a molecular weight of 294.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenoxy]-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol is sourced from PubChem (CID 62987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).