N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine

C17H26ClFN2 — CID 62592371

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H26ClFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(19)8-17(15)18/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3
InChIKeyLIWWFNOREKDDIV-UHFFFAOYSA-N
MW312.86 g/mol
LogP3.94
Rot. Bonds6

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62592371) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62592371
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H26ClFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(19)8-17(15)18/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3
InChIKeyLIWWFNOREKDDIV-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 107881931
N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592901
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382
N-[[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592900
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581870
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 114849863
N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581504
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 55081574
N-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62593255

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (CID 62592371) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is LIWWFNOREKDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(19)8-17(15)18/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 312.86 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62592371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).