N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine

C18H29FN2 — CID 28963934

IUPACN-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCN[C@@H](C)c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C18H29FN2/c1-14(2)9-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-4-6-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3/t15-/m0/s1
InChIKeyONYIKXRCGSOSBR-HNNXBMFYSA-N
MW292.44 g/mol
LogP4.51
Rot. Bonds6

About N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine

N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine (PubChem CID 28963934) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
PubChem CID28963934
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC NameN-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCN[C@@H](C)c1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C18H29FN2/c1-14(2)9-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-4-6-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3/t15-/m0/s1
InChIKeyONYIKXRCGSOSBR-HNNXBMFYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.51
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-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038794
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038709
N-[(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038742
N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038653
2-[[(1R)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethyl]amino]ethanol
CID 29038908
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine (CID 28963934) is N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine is CC(C)CCN[C@@H](C)c1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine?
The InChIKey is ONYIKXRCGSOSBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-14(2)9-10-20-15(3)16-7-8-18(17(19)13-16)21-11-5-4-6-12-21/h7-8,13-15,20H,4-6,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine?
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine has a molecular weight of 292.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 28963934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).