4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde

C14H25NO3 — CID 107408634

IUPAC4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde
SMILESCC1(O)CCCN(CC2(C=O)CCOCC2)CC1
InChIInChI=1S/C14H25NO3/c1-13(17)3-2-7-15(8-4-13)11-14(12-16)5-9-18-10-6-14/h12,17H,2-11H2,1H3
InChIKeyYZXWTPCSDBESKA-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.22
Rot. Bonds3

About 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde (PubChem CID 107408634) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde
PubChem CID107408634
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde
SMILESCC1(O)CCCN(CC2(C=O)CCOCC2)CC1
InChIInChI=1S/C14H25NO3/c1-13(17)3-2-7-15(8-4-13)11-14(12-16)5-9-18-10-6-14/h12,17H,2-11H2,1H3
InChIKeyYZXWTPCSDBESKA-UHFFFAOYSA-N
XLogP1.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(pyrrolidin-1-ylmethyl)oxane-4-carbaldehyde
CID 62391613
4-[(4-propan-2-ylpiperazin-1-yl)methyl]oxane-4-carbaldehyde
CID 62392495
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]oxane-4-carbaldehyde
CID 106837702
4-[(3-ethylpiperidin-1-yl)methyl]oxane-4-carbaldehyde
CID 55066134
1-(pyrrolidin-1-ylmethyl)cyclobutane-1-carbaldehyde
CID 143181443
4-[(4-methoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde
CID 62391619
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxane-4-carbaldehyde
CID 79183741
4-[(2-ethylmorpholin-4-yl)methyl]oxane-4-carbaldehyde
CID 55066133
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)oxane-4-carbaldehyde
CID 115561822
3-[(4-methylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
CID 62277704
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylazepan-4-ol
CID 107407626
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]oxane-4-carbaldehyde
CID 82691530

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde (CID 107408634) is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde is CC1(O)CCCN(CC2(C=O)CCOCC2)CC1.
What is the InChIKey of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde?
The InChIKey is YZXWTPCSDBESKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-13(17)3-2-7-15(8-4-13)11-14(12-16)5-9-18-10-6-14/h12,17H,2-11H2,1H3.
What are the key properties of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde?
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde has a molecular weight of 255.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 107408634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).