N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine

C17H25F2NO4 — CID 166208826

IUPACN-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine
SMILESCOc1cc(CNC2(C)CCCOC2)cc(OC)c1OCC(F)F
InChIInChI=1S/C17H25F2NO4/c1-17(5-4-6-23-11-17)20-9-12-7-13(21-2)16(14(8-12)22-3)24-10-15(18)19/h7-8,15,20H,4-6,9-11H2,1-3H3
InChIKeyTVPSLWAHNHZKBG-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.01
Rot. Bonds8

About N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine

N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine (PubChem CID 166208826) has the molecular formula C17H25F2NO4 and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine
PubChem CID166208826
Molecular FormulaC17H25F2NO4
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC NameN-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine
SMILESCOc1cc(CNC2(C)CCCOC2)cc(OC)c1OCC(F)F
InChIInChI=1S/C17H25F2NO4/c1-17(5-4-6-23-11-17)20-9-12-7-13(21-2)16(14(8-12)22-3)24-10-15(18)19/h7-8,15,20H,4-6,9-11H2,1-3H3
InChIKeyTVPSLWAHNHZKBG-UHFFFAOYSA-N
XLogP3.01
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methyloxolan-3-amine
CID 115768773
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897497
N-[(4-ethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897453
5-[2-methoxy-4-[[(3-methyloxan-3-yl)amino]methyl]-6-phosphanylphenyl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170277561
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-methyloxan-3-amine
CID 114113993
N-[(3-chloro-4-methylphenyl)methyl]-3-methyloxan-3-amine
CID 106833865
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylcyclopentan-1-amine
CID 61365354
N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine
CID 104857038
N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-methyloxan-3-amine
CID 113354519
2-[2-chloro-6-methoxy-4-[[(1-methylcyclohexyl)amino]methyl]phenoxy]acetamide
CID 119113223
N-[(2,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113347998
N-[(2,3-dimethoxyphenyl)methyl]-3-methyloxolan-3-amine
CID 115768698

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine?
The IUPAC name of N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine (CID 166208826) is N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine is COc1cc(CNC2(C)CCCOC2)cc(OC)c1OCC(F)F.
What is the InChIKey of N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine?
The InChIKey is TVPSLWAHNHZKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO4/c1-17(5-4-6-23-11-17)20-9-12-7-13(21-2)16(14(8-12)22-3)24-10-15(18)19/h7-8,15,20H,4-6,9-11H2,1-3H3.
What are the key properties of N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine?
N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine has a molecular weight of 345.39 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxy)-3,5-dimethoxyphenyl]methyl]-3-methyloxan-3-amine is sourced from PubChem (CID 166208826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).