4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol

C17H27NO4 — CID 119115069

IUPAC4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
SMILESCOCCCOc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C17H27NO4/c1-20-8-3-9-22-16-5-2-4-15(12-16)13-18-14-17(19)6-10-21-11-7-17/h2,4-5,12,18-19H,3,6-11,13-14H2,1H3
InChIKeyNSTIOTPSLRTDFU-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.73
Rot. Bonds9

About 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol

4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol (PubChem CID 119115069) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
PubChem CID119115069
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol
SMILESCOCCCOc1cccc(CNCC2(O)CCOCC2)c1
InChIInChI=1S/C17H27NO4/c1-20-8-3-9-22-16-5-2-4-15(12-16)13-18-14-17(19)6-10-21-11-7-17/h2,4-5,12,18-19H,3,6-11,13-14H2,1H3
InChIKeyNSTIOTPSLRTDFU-UHFFFAOYSA-N
XLogP1.73
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
4-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 103645114
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
N-[(4-methyloxan-4-yl)methyl]-1-(3-propoxyphenyl)methanamine
CID 103743629
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848358
1-[[(3-ethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60908745
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol (CID 119115069) is 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol is COCCCOc1cccc(CNCC2(O)CCOCC2)c1.
What is the InChIKey of 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol?
The InChIKey is NSTIOTPSLRTDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-20-8-3-9-22-16-5-2-4-15(12-16)13-18-14-17(19)6-10-21-11-7-17/h2,4-5,12,18-19H,3,6-11,13-14H2,1H3.
What are the key properties of 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol?
4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol has a molecular weight of 309.41 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3-methoxypropoxy)phenyl]methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 119115069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).