N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine

C21H27NO4 — CID 119124540

IUPACN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cc(CNC2CCCOC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-23-19-11-17(13-22-18-9-6-10-25-15-18)12-20(24-2)21(19)26-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22H,6,9-10,13-15H2,1-2H3
InChIKeyFMSPYBCFDCRZPT-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.55
Rot. Bonds8

About N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine

N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine (PubChem CID 119124540) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
PubChem CID119124540
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC NameN-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cc(CNC2CCCOC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-23-19-11-17(13-22-18-9-6-10-25-15-18)12-20(24-2)21(19)26-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22H,6,9-10,13-15H2,1-2H3
InChIKeyFMSPYBCFDCRZPT-UHFFFAOYSA-N
XLogP3.55
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
CID 119124561
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 63360174
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
CID 95986911
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 35698685

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine?
The IUPAC name of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine (CID 119124540) is N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine.
What is the SMILES notation for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine?
The canonical SMILES for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine is COc1cc(CNC2CCCOC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine?
The InChIKey is FMSPYBCFDCRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-23-19-11-17(13-22-18-9-6-10-25-15-18)12-20(24-2)21(19)26-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22H,6,9-10,13-15H2,1-2H3.
What are the key properties of N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine?
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine has a molecular weight of 357.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 119124540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).