N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine

C17H28FNO2 — CID 107458042

IUPACN-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine
SMILESCOC(C)(C)CCOCc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C17H28FNO2/c1-13(2)19-11-14-6-7-16(18)15(10-14)12-21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyDZUMEKBBCNQGDG-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.66
Rot. Bonds9

About N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine

N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine (PubChem CID 107458042) has the molecular formula C17H28FNO2 and a molecular weight of 297.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine
PubChem CID107458042
Molecular FormulaC17H28FNO2
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC NameN-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine
SMILESCOC(C)(C)CCOCc1cc(CNC(C)C)ccc1F
InChIInChI=1S/C17H28FNO2/c1-13(2)19-11-14-6-7-16(18)15(10-14)12-21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3
InChIKeyDZUMEKBBCNQGDG-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine (CID 107458042) is N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine is COC(C)(C)CCOCc1cc(CNC(C)C)ccc1F.
What is the InChIKey of N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine?
The InChIKey is DZUMEKBBCNQGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO2/c1-13(2)19-11-14-6-7-16(18)15(10-14)12-21-9-8-17(3,4)20-5/h6-7,10,13,19H,8-9,11-12H2,1-5H3.
What are the key properties of N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine?
N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine has a molecular weight of 297.41 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107458042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).