N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine

C17H27FN2 — CID 43284028

IUPACN-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(C)C2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-4-9-19-14(3)15-7-8-17(16(18)11-15)20-10-5-6-13(2)12-20/h7-8,11,13-14,19H,4-6,9-10,12H2,1-3H3
InChIKeyKYHHOMHDBXUJMC-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.12
Rot. Bonds5

About N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 43284028) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID43284028
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CCCC(C)C2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-4-9-19-14(3)15-7-8-17(16(18)11-15)20-10-5-6-13(2)12-20/h7-8,11,13-14,19H,4-6,9-10,12H2,1-3H3
InChIKeyKYHHOMHDBXUJMC-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine (CID 43284028) is N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CCCC(C)C2)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is KYHHOMHDBXUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-9-19-14(3)15-7-8-17(16(18)11-15)20-10-5-6-13(2)12-20/h7-8,11,13-14,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 278.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).