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

C17H26ClFN2 — CID 107881931

IUPACN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H26ClFN2/c1-13(2)9-20-10-15-4-3-7-21(12-15)11-14-5-6-16(18)17(19)8-14/h5-6,8,13,15,20H,3-4,7,9-12H2,1-2H3
InChIKeySDPZDAHWCXWOOF-UHFFFAOYSA-N
MW312.86 g/mol
LogP3.94
Rot. Bonds6

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

N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107881931) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID107881931
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C17H26ClFN2/c1-13(2)9-20-10-15-4-3-7-21(12-15)11-14-5-6-16(18)17(19)8-14/h5-6,8,13,15,20H,3-4,7,9-12H2,1-2H3
InChIKeySDPZDAHWCXWOOF-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-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371
N-[[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592900
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592901
N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 103038258
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 103038269
N-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62593255
2-methyl-N-[[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081248
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582239
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
2-methyl-N-[[1-(2-methylpropyl)piperidin-3-yl]methyl]propan-1-amine
CID 62591662

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (CID 107881931) is N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCN(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is SDPZDAHWCXWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-13(2)9-20-10-15-4-3-7-21(12-15)11-14-5-6-16(18)17(19)8-14/h5-6,8,13,15,20H,3-4,7,9-12H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(4-chloro-3-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-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).