N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine

C17H27FN2 — CID 103499514

IUPACN-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(C(C)C)CC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-4-19-12-14-5-6-17(16(18)11-14)20-9-7-15(8-10-20)13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3
InChIKeyCNWLFOLXAKXLQD-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.81
Rot. Bonds5

About N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine

N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine (PubChem CID 103499514) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
PubChem CID103499514
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC(C(C)C)CC2)c(F)c1
InChIInChI=1S/C17H27FN2/c1-4-19-12-14-5-6-17(16(18)11-14)20-9-7-15(8-10-20)13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3
InChIKeyCNWLFOLXAKXLQD-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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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Related Compounds

N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
CID 62775695
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
CID 43620596
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197
N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 102961339
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63552898
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
1-ethyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylurea
CID 110922120
7-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096421

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine (CID 103499514) is N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCC(C(C)C)CC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is CNWLFOLXAKXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-19-12-14-5-6-17(16(18)11-14)20-9-7-15(8-10-20)13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 278.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 103499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).