N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine

C17H19F2NO — CID 63989406

IUPACN-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cccc(F)c2F)ccc1OC
InChIInChI=1S/C17H19F2NO/c1-3-9-20-11-13-10-12(7-8-16(13)21-2)14-5-4-6-15(18)17(14)19/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyZSHUQZYWCYVLTP-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.14
Rot. Bonds6

About N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine

N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine (PubChem CID 63989406) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
PubChem CID63989406
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC NameN-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cccc(F)c2F)ccc1OC
InChIInChI=1S/C17H19F2NO/c1-3-9-20-11-13-10-12(7-8-16(13)21-2)14-5-4-6-15(18)17(14)19/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyZSHUQZYWCYVLTP-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63428118
N-[[5-(3,4-dimethylphenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63424666
N-[[4-(2-fluoro-3-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 82811010
N-[[2-fluoro-5-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 63428466
N-[[5-(2-ethoxyphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 62801701
N-[[2-methoxy-5-(5-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
CID 65099654
N-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]ethanamine
CID 54912220
[5-(2-fluorophenyl)-2-methoxyphenyl]methanamine;hydrochloride
CID 171037272
1-[2-fluoro-5-(2-fluoro-3-methoxyphenyl)phenyl]-N-methylmethanamine
CID 82811445
2-[4-(2,3-difluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670200
N-[[2-fluoro-5-(2,4,5-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 64984782
N-[[4-(3-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
CID 66480035

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine (CID 63989406) is N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine is CCCNCc1cc(-c2cccc(F)c2F)ccc1OC.
What is the InChIKey of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is ZSHUQZYWCYVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-3-9-20-11-13-10-12(7-8-16(13)21-2)14-5-4-6-15(18)17(14)19/h4-8,10,20H,3,9,11H2,1-2H3.
What are the key properties of N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine?
N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 291.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-difluorophenyl)-2-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63989406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).