N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine

C17H26ClFN2 — CID 106624124

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
SMILESCC(C)N(CC1CCCNC1)C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H26ClFN2/c1-12(2)21(11-14-5-4-8-20-10-14)13(3)15-6-7-17(19)16(18)9-15/h6-7,9,12-14,20H,4-5,8,10-11H2,1-3H3
InChIKeyALEAHRSWBDDDOX-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.25
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine (PubChem CID 106624124) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
PubChem CID106624124
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
SMILESCC(C)N(CC1CCCNC1)C(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H26ClFN2/c1-12(2)21(11-14-5-4-8-20-10-14)13(3)15-6-7-17(19)16(18)9-15/h6-7,9,12-14,20H,4-5,8,10-11H2,1-3H3
InChIKeyALEAHRSWBDDDOX-UHFFFAOYSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-N-methyl-N-(piperidin-3-ylmethyl)ethanamine;hydrochloride
CID 120847721
1-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)-N-propan-2-ylpropan-1-amine
CID 106623943
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 106623709
N-[1-(2,4-dimethylphenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624190
N-[1-(2-methylphenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624032
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603186
1-(3-chlorophenyl)-N-methyl-N-(piperidin-3-ylmethyl)ethanamine;hydrochloride
CID 119930141
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 55204008
3-chloro-N-ethyl-4-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 106629287
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 120851649
2-methyl-1-phenyl-N-(piperidin-3-ylmethyl)-N-propan-2-ylpropan-1-amine
CID 106623958
N-[1-(4-fluorophenyl)ethyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715924

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine (CID 106624124) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine is CC(C)N(CC1CCCNC1)C(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine?
The InChIKey is ALEAHRSWBDDDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-12(2)21(11-14-5-4-8-20-10-14)13(3)15-6-7-17(19)16(18)9-15/h6-7,9,12-14,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine has a molecular weight of 312.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 106624124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).